lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000353a BTK
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 706.49 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human SOS1/GST-tagged KRAS G12C mutant (unknown origin) protein-protein interaction expressed in Escherichia coli BL21(DE3) measured after 30 mins by NMR analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000353a DRD2
Measurement: Ki = 369.37 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000353a SLC6A3
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: GPCRScan assay: inhibition of 5-HT5A
Measurement: Ki = 1057.57 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000353a DRD2
Measurement: Ki = 369.37 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: GPCRScan assay: inhibition of 5-HT5A
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human NCI-H358 cells harboring KRAS G12C mutant assessed as reduction in ERK phosphorylation measured after 1 hr by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000353a HTR6
Measurement: Ki = 748.23 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 699.54 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000353a MAPK10
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000353a MAPK8
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 717.65 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Selectivity interaction (FLIPR assay) EUB0000353a MRGPRX2
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000353a TMEM97
Measurement: Ki = 489.44 nM (pChEMBL 6.309999942779541)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: GPCRScan assay: inhibition of Alpha1D
Measurement: Ki = 397.13 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000353a TMEM97
Measurement: Ki = 489.44 nM (pChEMBL 6.309999942779541)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: GPCRScan assay: inhibition of Alpha1D
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 2333.64 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 868.61 nM (pChEMBL 6.059999942779541)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 1672.13 nM (pChEMBL 5.78000020980835)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 841.37 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 822.24 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 854.25 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: GPCRScan assay: inhibition of Alpha1A
Measurement: Ki = 453.53 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: GPCRScan assay: inhibition of Alpha1A
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: GPCRScan assay: inhibition of Alpha1B
Measurement: Ki = 95.26 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: GPCRScan assay: inhibition of Alpha1B
Measurement: Ki = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki = 127.42 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 846.75 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 95.18 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 314.14 nM (pChEMBL 6.5)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 303.26 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 291.74 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: GPCRScan assay: inhibition of M5
Measurement: Ki = 523.93 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: GPCRScan assay: inhibition of M5
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 2083.21 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in wild-type KRAS activation preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS2 catalytic domain (564 to 1043 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS2 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli assessed as reduction in intrinsic GTP exchange preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 2 mins with KRAS followed by SOS1 addition measured after 20 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Guanine nucleotide exchange factor DBS (SINGLE PROTEIN), Homo sapiens
UniProt: O15068
Assay: Inhibition of human DBS assessed as reduction in CDC42 activation preincubated for 1 min with CDC42 followed by DBS addition measured after 20 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using biotin-aminohexyl-AEEEEYFELVAKKK as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 20 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human Calu-1 cells assessed as reduction in RAS activation pretreated for 30 mins followed by EGF stimulation for 3 mins by G-LISA analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human HeLa cells assessed as reduction in RAS activation pretreated for 30 mins followed by EGF stimulation for 3 mins by G-LISA analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human K562 cells assessed as reduction in pERK level incubated for 60 mins by HTRF analysis
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level incubated for 24 hrs by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: KRAS(G12C)–SOS1(cat) interaction assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: KRAS(G12C)–SOS2(cat) activation assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Guanine nucleotide exchange factor DBS (SINGLE PROTEIN), Homo sapiens
UniProt: O15068
Assay: CDC42 activation by DBS assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase inhibition assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Cellular assay: Inhibition of phospho-ERK (pERK) in K-562 cells
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Affinity Phenotypic Cellular interaction (HTRF assay  (Inhibition of phospho-ERK in K-562 cells)) EUB0000743a SOS1
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Affinity Biochemical interaction (KRASG12C–SOS1cat interaction assay) EUB0000743a SOS1
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a CHRM1
Measurement: Ki = 614.14 nM (pChEMBL 6.210000038146973)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a CHRM2
Measurement: Ki = 1474.01 nM (pChEMBL 5.829999923706055)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a CHRM4
Measurement: Ki = 303.26 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a CHRM5
Measurement: Ki = 523.96 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a DRD1
Measurement: Ki = 717.65 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a DRD2
Measurement: Ki = 2333.64 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a DRD3
Measurement: Ki = 868.61 nM (pChEMBL 6.059999942779541)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HRH1
Measurement: Ki = 1365.75 nM (pChEMBL 5.869999885559082)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HRH2
Measurement: Ki = 21.13 nM (pChEMBL 7.670000076293945)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HRH4
Measurement: Ki = 1885.82 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR1A
Measurement: Ki = 390.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR1B
Measurement: Ki = 1757.2 nM (pChEMBL 5.75)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR1D
Measurement: Ki = 93.49 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR2A
Measurement: Ki = 69.37 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR2B
Measurement: Ki = 74.56 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR2C
Measurement: Ki = 706.49 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR5A
Measurement: Ki = 1057.57 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a HTR7
Measurement: Ki = 699.54 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a OPRK1
Measurement: Ki = 841.37 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a OPRM1
Measurement: Ki = 854.25 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a SLC6A2
Measurement: Ki = 2083.21 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a SLC6A3
Measurement: Ki = 1672.13 nM (pChEMBL 5.78000020980835)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a SLC6A4
Measurement: Ki = 4231.56 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a TMEM97
Measurement: Ki = 637.88 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a ADRA1B
Measurement: Ki = 95.26 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a ADRA1D
Measurement: Ki = 397.13 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a ADRA2A
Measurement: Ki = 127.42 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a ADRA2B
Measurement: Ki = 846.75 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000743a ADRA2C
Measurement: Ki = 95.18 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(C(C)C)CC1
InChIKey: XESXLGAWQNDUJX-VCCCEUOBSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 592.83, ALogP 4.15, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncnc(N[C@H]3CCc4ccccc43)n2)[C@H](O)[C@@H]1O
InChIKey: FSYKKLNANVZOPY-ZIRHEVKLSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAE using GST-tagged Ubc12 and Flag-tagged Nedd8 incubated for 105 mins by HTRF assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 436.49, ALogP -0.29, HBA 10, HBD 5, PSA 172.58, QED 0.39
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: BTOWMMYISDHTNL-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 507.61, ALogP 2.01, HBA 9, HBD 2, PSA 119.45, QED 0.53
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@H]1C[C@H]1CNCCCN
InChIKey: AZKMTKVSVYHHAA-VWPQPMDRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 447.62, ALogP 0.89, HBA 6, HBD 6, PSA 128.51, QED 0.2
Compound (SMILES): c1ccc2c(NCCn3ccnn3)c3c(nc2c1)CCCC3
InChIKey: YNDNPZMPIXYWSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.82, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC1(c2cc(NC(=O)Cn3nnc(-c4ccccc4)n3)n(C3CCCCC3)n2)CC1
InChIKey: PJNDYKHEEYJKGH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.51, ALogP 3.73, HBA 7, HBD 1, PSA 90.52, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNC(=O)c3ccccc3)c2)cc1
InChIKey: HULBLDYQOGLSLK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 459.55, ALogP 4.75, HBA 4, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2cc(CN(C)CCO)cn3cnnc23)cccc1-c1ccccc1
InChIKey: ZEKRPGVBVNLJFQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 754.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.5, ALogP 3.38, HBA 6, HBD 2, PSA 82.76, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: ZJJNIPMKRWWYGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.44, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JTVKMYYEJVIMOZ-MRNVPWFMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 3822.29
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PZGBTYWDTQVOSK-URUKBCEASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 4111.66
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccc(F)cc1
InChIKey: NNOURUCQGKSLJV-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.9, ALogP 5.05, HBA 5, HBD 2, PSA 71.09, QED 0.57