lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: GYZQENOTEUQFGR-UILWBTOOSA-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 = 4.89 nM (pChEMBL 8.3100004196167)
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(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 = 208.99 nM (pChEMBL 6.679999828338623)
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: 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 = 19.42 nM (pChEMBL 7.710000038146973)
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: 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 nM (pChEMBL 8.050000190734863)
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(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 = 7.65 nM (pChEMBL 8.119999885559082)
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: 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 = 11.72 nM (pChEMBL 7.929999828338623)
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(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 = 408.24 nM (pChEMBL 6.389999866485596)
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: 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 = 393.12 nM (pChEMBL 6.409999847412109)
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: 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 = 26.76 nM (pChEMBL 7.570000171661377)
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(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 = 47.56 nM (pChEMBL 7.320000171661377)
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: 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 = 7.61 nM (pChEMBL 8.119999885559082)
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: 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 = 9.52 nM (pChEMBL 8.020000457763672)
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: 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 = 6.09 nM (pChEMBL 8.210000038146973)
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: 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 = 245.54 nM (pChEMBL 6.610000133514404)
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: 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 = 13.85 nM (pChEMBL 7.860000133514404)
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(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 = 16.28 nM (pChEMBL 7.789999961853027)
Descriptors: MW 476.64, ALogP 3.09, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: SGABQHZVZUGQTC-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 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.63, ALogP 4.48, HBA 5, HBD 1, PSA 60.03, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCC1
InChIKey: NBWWBMWMDFWWPB-XGAFWQRZSA-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 = 8 nM (pChEMBL 8.100000381469727)
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: 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 nM (pChEMBL 7.570000171661377)
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: 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 = 593.34 nM (pChEMBL 6.230000019073486)
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: 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 = 23.07 nM (pChEMBL 7.639999866485596)
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: 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 = 345.34 nM (pChEMBL 6.460000038146973)
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: 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 = 36.74 nM (pChEMBL 7.429999828338623)
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: 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 = 21.75 nM (pChEMBL 7.659999847412109)
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(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 = 149.51 nM (pChEMBL 6.829999923706055)
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: 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 = 38.96 nM (pChEMBL 7.409999847412109)
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(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 = 8.13 nM (pChEMBL 8.09000015258789)
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: 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 = 268.44 nM (pChEMBL 6.570000171661377)
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: 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 = 21.41 nM (pChEMBL 7.670000076293945)
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(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 = 17.49 nM (pChEMBL 7.760000228881836)
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: 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 = 11.58 nM (pChEMBL 7.940000057220459)
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: 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 = 30.97 nM (pChEMBL 7.510000228881836)
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: 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 = 31.32 nM (pChEMBL 7.5)
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: 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 = 52.25 nM (pChEMBL 7.28000020980835)
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: 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 = 65.55 nM (pChEMBL 7.179999828338623)
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: 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 = 64.77 nM (pChEMBL 7.190000057220459)
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(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 = 346.12 nM (pChEMBL 6.460000038146973)
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: 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 = 25.37 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.63, ALogP 5.32, HBA 4, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: WMLONRUBOXAPOV-UAPYVXQJSA-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 = 32.92 nM (pChEMBL 7.480000019073486)
Descriptors: MW 401.55, ALogP 3.81, HBA 4, HBD 1, PSA 54.04, QED 0.82
Compound (SMILES): O=C(CF)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: AICFPAVUBCPJDG-SAABIXHNSA-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 = 39.89 nM (pChEMBL 7.400000095367432)
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: 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 = 23.63 nM (pChEMBL 7.630000114440918)
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: 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 = 229.21 nM (pChEMBL 6.639999866485596)
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(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 = 229.43 nM (pChEMBL 6.639999866485596)
Descriptors: MW 479.64, ALogP 2.71, HBA 6, HBD 1, PSA 80.34, QED 0.65
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1
InChIKey: ZELITLJGUBPLHC-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 496.64, ALogP 4.41, HBA 9, HBD 2, PSA 109.76, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(CCSCCc3nnc(NC(=O)c4ccc(OC)cc4)s3)s2)cc1
InChIKey: IVQGGPXDUCGIQW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.7, ALogP 4.43, HBA 11, HBD 2, PSA 128.22, QED 0.24
Compound (SMILES): CC(C)CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CC(C)C)s2)s1
InChIKey: LPMCSGHCJDHRGS-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 456.66, ALogP 3.88, HBA 9, HBD 2, PSA 109.76, QED 0.47
Compound (SMILES): CC(=O)OCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)COC(C)=O)s2)s1
InChIKey: HBMUOJKLBFYROU-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.57, ALogP 0.91, HBA 13, HBD 2, PSA 162.36, QED 0.32
Compound (SMILES): CN(C(=O)Cc1ccccc1)c1nnc(CCSCCc2nnc(N(C)C(=O)Cc3ccccc3)s2)s1
InChIKey: GZYJDQQYDXPYKL-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.75, ALogP 4.32, HBA 9, HBD 0, PSA 92.18, QED 0.24
Compound (SMILES): CCCC(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: PCONPNXUOXRJMA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.81, ALogP 4.97, HBA 11, HBD 1, PSA 127.27, QED 0.1
Compound (SMILES): CCCC(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCSCCc2nnc(N(COC(=O)CCC)C(=O)Cc3ccccc3)s2)s1
InChIKey: ZPJIHHWQMVRAGG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 724.93, ALogP 5.66, HBA 13, HBD 0, PSA 144.78, QED 0.06
Compound (SMILES): CC(CCc1nnc(NC(=O)Cc2ccccc2)s1)CCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: HNQSDKYDWZZOBV-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.68, ALogP 4.95, HBA 8, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): CC(C)(CCc1nnc(NC(=O)Cc2ccccc2)s1)CCc1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: SAYSAMGJYOJZSN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.71, ALogP 5.34, HBA 8, HBD 2, PSA 109.76, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: IAGMXTIWZLWUOZ-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.66, ALogP 4.71, HBA 8, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): O=C(CN1CCOCC1)Nc1nnc(CCSCCc2nnc(NC(=O)CN3CCOCC3)s2)s1
InChIKey: VMLDPVMFTCJOAF-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.71, ALogP 0.45, HBA 13, HBD 2, PSA 134.7, QED 0.36
Compound (SMILES): CC(=O)Nc1nnc(CCSCCc2nnc(NC(C)=O)s2)s1
InChIKey: GYOXKYJWLWBKML-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 372.5, ALogP 1.82, HBA 9, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): CC(=O)OCC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(COC(C)=O)c3ccccc3)s2)s1)c1ccccc1
InChIKey: AAPSEJHARWXRCC-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 668.82, ALogP 4.48, HBA 13, HBD 2, PSA 162.36, QED 0.13
Compound (SMILES): CC(C)(C)C(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: SYCMHSSMOXCLGK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 638.84, ALogP 5.21, HBA 11, HBD 1, PSA 127.27, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCSCCc2nnc(N(COC(=O)C(C)(C)C)C(=O)Cc3ccccc3)s2)s1
InChIKey: KUZZDEKZWLGBOW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 752.99, ALogP 6.15, HBA 13, HBD 0, PSA 144.78, QED 0.07
Compound (SMILES): C=CCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCC=C)s2)s1
InChIKey: DEJJTMGFWSCELC-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.63, ALogP 3.72, HBA 9, HBD 2, PSA 109.76, QED 0.33
Compound (SMILES): CC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(C)c3ccccc3)s2)s1)c1ccccc1
InChIKey: NUAIFZRHUSKVRI-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 552.75, ALogP 5.39, HBA 9, HBD 2, PSA 109.76, QED 0.23
Compound (SMILES): CC(C(=O)Nc1nnc(CCSCCc2nnc(N)s2)s1)c1ccccc1
InChIKey: VTBDGLGHZUPDTO-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.59, ALogP 3.23, HBA 9, HBD 2, PSA 106.68, QED 0.51
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: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 492.63, ALogP 4.32, HBA 8, HBD 2, PSA 109.76, QED 0.3
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIKey: ZZJZCVLUKVARTG-RYUDHWBXSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 674.68, ALogP 2.89, HBA 11, HBD 2, PSA 150.38, QED 0.29
Compound (SMILES): Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1
InChIKey: ZLGURWUKCQVTJS-QMMMGPOBSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.55, ALogP 1.98, HBA 10, HBD 2, PSA 126.99, QED 0.55
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C(CO)c3ccccc3)s2)s1)C(CO)c1ccccc1
InChIKey: VVBIAVOXBJFRGV-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 584.75, ALogP 3.34, HBA 11, HBD 4, PSA 150.22, QED 0.16
Compound (SMILES): CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: LEIMEAFPOLUZPR-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.6, ALogP 3.05, HBA 9, HBD 2, PSA 109.76, QED 0.46
Compound (SMILES): CC(=O)OCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: GUJUSFOVZOGXOZ-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 506.64, ALogP 2.59, HBA 11, HBD 2, PSA 136.06, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(N(COC(=O)OCCCN3CCOCC3)C(=O)Cc3ccccc3)s2)s1
InChIKey: LPYDKXAETQPSPN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 725.92, ALogP 4.5, HBA 14, HBD 1, PSA 148.97, QED 0.09
Compound (SMILES): O=C(OCCCN1CCOCC1)OCN(C(=O)Cc1ccccc1)c1nnc(CCSCCc2nnc(N(COC(=O)OCCCN3CCOCC3)C(=O)Cc3ccccc3)s2)s1
InChIKey: KZBUUUXEEMUHND-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 927.14, ALogP 4.73, HBA 19, HBD 0, PSA 188.18, QED 0.05
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)C(CO)c3ccccc3)s2)s1
InChIKey: PUMGQBCZZCQUKU-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 554.72, ALogP 3.8, HBA 10, HBD 3, PSA 129.99, QED 0.21
Compound (SMILES): O=C(Nc1nnc(CCCCCc2nnc(NC(=O)C(CO)c3ccccc3)s2)s1)C(CO)c1ccccc1
InChIKey: ZAWUWTFMRWWRSC-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.71, ALogP 3.77, HBA 10, HBD 4, PSA 150.22, QED 0.17
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Nc4cccc(C(=O)OC)c4)s3)s2)c1
InChIKey: YVEZFLSETGIVJY-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 642.75, ALogP 4.77, HBA 13, HBD 4, PSA 186.42, QED 0.12
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: DOBKOINWUPQJPB-SFHVURJKSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 505.7, ALogP 3.01, HBA 10, HBD 3, PSA 135.78, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: CUNAGOVYJLHHJQ-NRFANRHFSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 605.81, ALogP 4.58, HBA 11, HBD 3, PSA 148.09, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)s2)s1
InChIKey: BFHMLBHGSNPAOP-PMACEKPBSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 686.93, ALogP 4.88, HBA 13, HBD 4, PSA 186.42, QED 0.2
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1
InChIKey: FVJQWQHAIQOESJ-HNNXBMFYSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 599.69, ALogP 3.58, HBA 10, HBD 2, PSA 130.07, QED 0.32
Compound (SMILES): O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(CO)c3ccccc3)s2)s1)C(CO)c1ccccc1
InChIKey: SCUVTVHPGZQTCC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: 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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.68, ALogP 3.38, HBA 10, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3CCc4ccccc4C3)s2)s1)C1CCc2ccccc2C1
InChIKey: BQXSJFNHUFFNGK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 604.83, ALogP 5.4, HBA 9, HBD 2, PSA 109.76, QED 0.23
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3CC4CCC3C4)s2)s1)C1CC2CCC1C2
InChIKey: QOHAJWUUWXLQIN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.76, ALogP 4.66, HBA 9, HBD 2, PSA 109.76, QED 0.43
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3CCCO3)s2)s1)C1CCCO1
InChIKey: RLIHFGZIFYDESW-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 484.63, ALogP 2.14, HBA 11, HBD 2, PSA 128.22, QED 0.49
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3CCCC3)s2)s1)C1CCCC1
InChIKey: MBYLGHCPMCTLSK-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.69, ALogP 4.17, HBA 9, HBD 2, PSA 109.76, QED 0.49
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3COc4ccccc4O3)s2)s1)C1COc2ccccc2O1
InChIKey: POOBMCCSSJOLFL-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 612.72, ALogP 3.47, HBA 13, HBD 2, PSA 146.68, QED 0.25