lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(Cl)cc1
InChIKey: PMHBIRXUKAOYEK-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.03, ALogP 5.63, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: GYZQENOTEUQFGR-UILWBTOOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 13.05 nM (pChEMBL 7.880000114440918)
Descriptors: MW 452.57, ALogP 5.11, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H](O)C(F)(F)F
InChIKey: UEOLBOREQLRPTL-WJPUGNRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.51, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H](O)C(F)(F)F
InChIKey: UEOLBOREQLRPTL-QLVMHMETSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.51, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): O=C(C[C@@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VTFHJUTXAYAVPD-PMVMPFDFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.63, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): O=C(C[C@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VTFHJUTXAYAVPD-YMPZKCBVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 491.09 nM (pChEMBL 6.309999942779541)
Descriptors: MW 456.63, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): O=C(C[C@@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: HZRDMMLAWDPBJF-FUDKSRODSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 456.63, ALogP 4.48, HBA 5, HBD 1, PSA 60.03, QED 0.66
Compound (SMILES): O=C(C[C@H]1CCCOC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: HZRDMMLAWDPBJF-MQSCRBSSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 456.63, ALogP 4.48, HBA 5, HBD 1, PSA 60.03, QED 0.66
Compound (SMILES): CCOCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: YDSLGYGXMJYMOS-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 54.98 nM (pChEMBL 7.260000228881836)
Descriptors: MW 430.59, ALogP 4.09, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: QBQZCKZJIWENBM-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 262.23 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.6, ALogP 3.96, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCCO1
InChIKey: QRDDKCATKOBJNH-VTVZGJJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 463.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.57, ALogP 3.84, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCOC1
InChIKey: ACAWRKNKSILJBW-UVXAETBJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 24.05 nM (pChEMBL 7.619999885559082)
Descriptors: MW 428.57, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCOCC1
InChIKey: BWSCHPAOVNLCBH-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 13.82 nM (pChEMBL 7.860000133514404)
Descriptors: MW 442.6, ALogP 4.09, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1(O)CC1
InChIKey: OEJHEPOHRGSKLF-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.55, ALogP 3.18, HBA 5, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1(C(F)(F)F)CC1
InChIKey: GWEQOXQOCNABLR-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 19.04 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.54, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CCC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LOLIGPMPSPGNGJ-OIFYPAEGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 25.01 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.59, ALogP 4.71, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1
InChIKey: NXQJYLDOIPIWNN-UVXAETBJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.64, ALogP 3.09, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCC1
InChIKey: NBWWBMWMDFWWPB-XGAFWQRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 16.92 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.57, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: FVRSJSBIEQJTRJ-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 164.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 450.6, ALogP 2.7, HBA 6, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(N2CCOCC2)cc1
InChIKey: BWJOFTXEAUJYMK-OJBMAJLDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 18.51 nM (pChEMBL 7.730000019073486)
Descriptors: MW 519.69, ALogP 4.81, HBA 6, HBD 1, PSA 63.27, QED 0.57
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccnc2ccccc12
InChIKey: NICPNELNWYJWOA-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 485.63, ALogP 5.52, HBA 5, HBD 1, PSA 63.69, QED 0.5
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc2c(c1)OCCO2
InChIKey: RQCOWNFHMUSHMO-JKIUYZKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 20.15 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.62, ALogP 4.74, HBA 6, HBD 1, PSA 69.26, QED 0.63
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: HAMNVKXXPQTQTJ-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.62, ALogP 4.63, HBA 6, HBD 1, PSA 69.26, QED 0.61
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1COc2ccccc2C1
InChIKey: YGNIYGXERUDUPC-FERRBWLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 1047.58 nM (pChEMBL 5.980000019073486)
Descriptors: MW 490.64, ALogP 4.91, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): CN1CCC(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1
InChIKey: FIZAPBXYZQYEQQ-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 35.13 nM (pChEMBL 7.449999809265137)
Descriptors: MW 455.64, ALogP 4, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): CC1(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)COC1
InChIKey: BXGMQIUZTIUQRE-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 22.06 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.57, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1
InChIKey: BWPAYVFDIRAIID-ZKHCSVRISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 360.81 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484.68, ALogP 5.26, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): C[C@@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VYAKZBSIEMCYFQ-ZHALLVOQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 402.54, ALogP 3.04, HBA 5, HBD 2, PSA 71.03, QED 0.77
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: PATXYRVWJPYPMG-SAABIXHNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.51, ALogP 2.65, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1(O)CCCCC1
InChIKey: IHPMTTUHDSGUHU-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 218.85 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.63, ALogP 4.36, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): COC1(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CCCCC1
InChIKey: CNROBRSRSPCLEA-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 38.58 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.65, ALogP 5.01, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): CN1CCN(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1
InChIKey: SGRZMLIEPZAREQ-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 19.75 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.66, ALogP 2.91, HBA 6, HBD 1, PSA 57.28, QED 0.66
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: KZZIOGFYAGNURW-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 413.56 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.56, ALogP 3.09, HBA 5, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1
InChIKey: IMVQXSCPSNTRQQ-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 470.64, ALogP 4.52, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: IQNJCFSRWWUBAK-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 488.63, ALogP 4.66, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)c1
InChIKey: FOXUYLUURDWAGN-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 474.63, ALogP 3.26, HBA 7, HBD 1, PSA 85.69, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C(F)(F)F
InChIKey: ZPNCBCHKBMWQEH-JCNLHEQBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 21.36 nM (pChEMBL 7.670000076293945)
Descriptors: MW 426.48, ALogP 4.22, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCc2ccccc21
InChIKey: QOJAXHPIIVARQJ-SAIGFBBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 229.19 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.63, ALogP 5.32, HBA 4, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): O=C(CF)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: AICFPAVUBCPJDG-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical 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 = 229.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.5, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: GLBVEJHGCUMFCU-XYWHTSSQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 223.52 nM (pChEMBL 6.650000095367432)
Descriptors: MW 484.04, ALogP 6.02, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: RWXAMLMBPWFLTN-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical 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 = 20.67 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.61, ALogP 2.94, HBA 5, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1
InChIKey: VXTKAVNUVLUPMB-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical 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 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 479.64, ALogP 2.71, HBA 6, HBD 1, PSA 80.34, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: AMZWCCRFPBPFAY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.63, ALogP 4.32, HBA 8, HBD 2, PSA 109.76, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: COSPOTYTNSRZGK-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 478.6, ALogP 3.93, HBA 8, HBD 2, PSA 109.76, QED 0.36
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(C=O)c(O)ccc3c2)cc1
InChIKey: SXLLZNJNUOZIPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.36, ALogP 3.73, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): O=Cc1c(O)ccc2cc(-c3cccc(C(=O)NCCN4CCOCC4)n3)ccc12
InChIKey: SFKMLARWZZEPAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 405.45, ALogP 2.48, HBA 6, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4c(C=O)c(O)ccc4c3)s2)CC1
InChIKey: IVQVBMWPWPTSNO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 380.47, ALogP 3.47, HBA 5, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): O=Cc1c(O)cnc2ccccc12
InChIKey: ZKYMZNOYFMCXFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 173.17, ALogP 1.75, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): O=Cc1c(O)ccc2cnccc12
InChIKey: UVWQSKCMHILNIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 173.17, ALogP 1.75, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CCOC(=O)C1CSC(c2cc(-c3cccs3)cc(OC)c2O)N1
InChIKey: YUSMELUUIBRUJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 365.48, ALogP 3.4, HBA 7, HBD 2, PSA 67.79, QED 0.79
Compound (SMILES): COc1cc(-c2cccs2)cc(/C=N/CCSSCC/N=C/c2cc(-c3cccs3)cc(OC)c2O)c1O
InChIKey: PAAROUKKPNHCOV-YAGSLNJISA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 584.81, ALogP 7.49, HBA 10, HBD 2, PSA 83.64, QED 0.1
Compound (SMILES): O=Cc1cc2ccccc2c(CN2CCOCC2)c1O
InChIKey: CTNJZNIQLVEQIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.32, ALogP 2.19, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc(-c2cn(C)c(=O)n(C)c2=O)cc(C=O)c1O
InChIKey: SJWSIHSHWDMXIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.28, ALogP 0.28, HBA 7, HBD 1, PSA 90.53, QED 0.82
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VMYNMIVIUVJIHY-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0926 nM (pChEMBL 10.029999732971191)
Descriptors: MW 322.37, ALogP 2.05, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): COC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: YEMGRNZLFUZGTR-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0986 nM (pChEMBL 10.010000228881836)
Descriptors: MW 338.37, ALogP 2.27, HBA 6, HBD 2, PSA 96.03, QED 0.76
Compound (SMILES): COC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1
InChIKey: SQPIIYGBMFSLFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.3128 nM (pChEMBL 9.510000228881836)
Descriptors: MW 352.4, ALogP 2.66, HBA 6, HBD 2, PSA 96.03, QED 0.75
Compound (SMILES): CC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1
InChIKey: YKBQLVVJJHUKDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0765 nM (pChEMBL 10.119999885559082)
Descriptors: MW 336.4, ALogP 2.44, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): CC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VMYNMIVIUVJIHY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.03255 nM (pChEMBL 10.489999771118164)
Descriptors: MW 322.37, ALogP 2.05, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): COC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: YEMGRNZLFUZGTR-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0276 nM (pChEMBL 10.5600004196167)
Descriptors: MW 338.37, ALogP 2.27, HBA 6, HBD 2, PSA 96.03, QED 0.76
Compound (SMILES): CC(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: RUGKMJBVTQEPHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.05509 nM (pChEMBL 10.260000228881836)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): COC(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: CYEYGIKHGQVFKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.04931 nM (pChEMBL 10.3100004196167)
Descriptors: MW 366.43, ALogP 3.05, HBA 6, HBD 2, PSA 96.03, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: XNDQNBFQNOZWQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.09868 nM (pChEMBL 10.010000228881836)
Descriptors: MW 386.48, ALogP 2.25, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)N1CCC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HHXSVVCZOVUGCW-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.7285 nM (pChEMBL 9.140000343322754)
Descriptors: MW 400.51, ALogP 2.63, HBA 6, HBD 2, PSA 103.87, QED 0.68
Compound (SMILES): CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: XGRFWJQVCIPXOC-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.09843 nM (pChEMBL 10.010000228881836)
Descriptors: MW 372.45, ALogP 1.86, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VVAGTJJOXKEOOR-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.3428 nM (pChEMBL 9.460000038146973)
Descriptors: MW 386.48, ALogP 2.25, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: NXHURUHKYZXIRH-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.5728 nM (pChEMBL 9.239999771118164)
Descriptors: MW 386.48, ALogP 2.24, HBA 6, HBD 2, PSA 103.87, QED 0.7
Compound (SMILES): CC(C)CS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: UBVVFSWHJMHBPY-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.5933 nM (pChEMBL 9.229999542236328)
Descriptors: MW 400.51, ALogP 2.49, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): CCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: NKIGZOJXNGMDHT-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.09995 nM (pChEMBL 10)
Descriptors: MW 336.4, ALogP 2.44, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): CCCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: QWFFOELVGDLHSA-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.3592 nM (pChEMBL 9.449999809265137)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 2, PSA 86.8, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GJFCCGNALMSJGQ-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.1763 nM (pChEMBL 9.75)
Descriptors: MW 350.43, ALogP 2.69, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): C[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(S(C)(=O)=O)C1
InChIKey: BSFUWLNZPOVRBF-STQMWFEESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01905 nM (pChEMBL 10.720000267028809)
Descriptors: MW 386.48, ALogP 2.1, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): CC(C)CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEDGJZHEZKVHKW-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.2805 nM (pChEMBL 9.550000190734863)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SCNCLWXRXWWBQJ-GJZGRUSLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.02957 nM (pChEMBL 10.529999732971191)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CC(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: KYGMSHBHSDBHRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0876 nM (pChEMBL 10.0600004196167)
Descriptors: MW 350.43, ALogP 2.75, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): FC(F)(F)CN1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SNVFGNBQSYUPIG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.2058 nM (pChEMBL 9.6899995803833)
Descriptors: MW 376.39, ALogP 3.46, HBA 5, HBD 2, PSA 69.73, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HLKWWAPBFBSHJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.02549 nM (pChEMBL 10.59000015258789)
Descriptors: MW 400.51, ALogP 2.55, HBA 6, HBD 2, PSA 103.87, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc3[nH]ccc3n2)c(NC2CCCN(S(=O)(=O)CC3CC3)C2)n1
InChIKey: UWIRTXHTCICCEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1669 nM (pChEMBL 9.779999732971191)
Descriptors: MW 426.55, ALogP 2.94, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): CC(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]cc(Cl)c3n2)C1
InChIKey: JXUVCKRLKKIQLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.03528 nM (pChEMBL 10.449999809265137)
Descriptors: MW 384.87, ALogP 3.4, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): Cc1ccc(-c2cnc3[nH]cc(Cl)c3n2)c(NC2CCCN(S(=O)(=O)CC3CC3)C2)n1
InChIKey: FZKHNSXOKWXUHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01754 nM (pChEMBL 10.760000228881836)
Descriptors: MW 460.99, ALogP 3.6, HBA 6, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): Cn1ccc2ncc(-c3cccnc3N[C@H]3CCCN(S(C)(=O)=O)C3)nc21
InChIKey: RLYDDKYLBSDJBO-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 3.255 nM (pChEMBL 8.489999771118164)
Descriptors: MW 386.48, ALogP 1.87, HBA 7, HBD 1, PSA 93.01, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIKey: XEMVVCSEZINFNJ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.2484 nM (pChEMBL 9.609999656677246)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIKey: ZVYNVRJNUSIWHA-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.0651 nM (pChEMBL 10.1899995803833)
Descriptors: MW 401.5, ALogP 2.03, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIKey: PFPSPXFFLSAKPW-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.52, ALogP 2.28, HBA 7, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIKey: ROEWBSDPRROMGI-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 1.032 nM (pChEMBL 8.989999771118164)
Descriptors: MW 400.51, ALogP 2.64, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIKey: NGHIGROCBBJMPH-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 1.026 nM (pChEMBL 8.989999771118164)
Descriptors: MW 414.54, ALogP 2.65, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIKey: VXVXYMSITKKKCO-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.3859 nM (pChEMBL 9.40999984741211)
Descriptors: MW 428.56, ALogP 2.89, HBA 7, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIKey: RGYINCLTDOJACX-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01179 nM (pChEMBL 10.930000305175781)
Descriptors: MW 415.52, ALogP 2.28, HBA 7, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIKey: KXUAMYAVSZHGDY-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 1.103 nM (pChEMBL 8.960000038146973)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(C4CC4)c3n2)C1
InChIKey: MXDGOCGSIURVTR-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0384 nM (pChEMBL 10.420000076293945)
Descriptors: MW 412.52, ALogP 2.73, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: IKOVYVZQLUHKRJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1115 nM (pChEMBL 9.949999809265137)
Descriptors: MW 401.5, ALogP 1.7, HBA 6, HBD 2, PSA 107.11, QED 0.67