lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JLNQRKKMVFIJIG-YNJRXQHZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 4115.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RSVKRFJKRDUBHP-DFWGYUQTSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 3958.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GUMIVJFWYYSBKF-PVMFBFNOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4074.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YIWGSZZOKLZEFG-PXEKUZNTSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3926.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FBIRCPQYPGWSGY-YTOPPVKDSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3827.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QFAZXIPQSXRHIS-HLSSJACKSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3664.41
Compound (SMILES): CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1
InChIKey: MAVHHQOKQQPPKJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.39, ALogP 2.49, HBA 6, HBD 0, PSA 50.5, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccc(F)cc1
InChIKey: GYQFNGUZPFMLGJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 318.38, ALogP 2.63, HBA 6, HBD 0, PSA 50.5, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2cc(C)sc2n1)c1ccc(F)cc1
InChIKey: JIDCVWGMEGLKHN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 317.39, ALogP 3.23, HBA 5, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2c(-c3cccnc3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: AJHMHTJMLSRTHL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.48, ALogP 4.29, HBA 6, HBD 0, PSA 50.5, QED 0.51
Compound (SMILES): CCN(Cc1cc(=O)n2c(N3CCOCC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: AKNJXYTVPQMGQF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 402.5, ALogP 3.07, HBA 7, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1ccc(F)cc1
InChIKey: CCBWSWGULULTNH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 342.4, ALogP 3.1, HBA 6, HBD 0, PSA 61.4, QED 0.73
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GHEKPOPATTZHPU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at S1PR2 (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.69, ALogP 3.58, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): COc1ccc2c(OCc3nnc4ncc(-c5ccccc5)nn34)ccnc2c1
InChIKey: DYQKJQPOOQEANS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 384.4, ALogP 3.32, HBA 8, HBD 0, PSA 87.32, QED 0.46
Compound (SMILES): Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: XQEJWZGYFBXKIF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human EBC-1 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 392.34, ALogP 4.01, HBA 6, HBD 0, PSA 68.86, QED 0.46
Compound (SMILES): COc1ccc(Cn2c([C@@H](N)Cc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: MQLCJXCOIKRMFV-BHBYDHKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 590.73, ALogP 4.68, HBA 7, HBD 5, PSA 152.66, QED 0.15
Compound (SMILES): COc1ccc(Cn2c([C@H](N)Cc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: MQLCJXCOIKRMFV-POURPWNDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 590.73, ALogP 4.68, HBA 7, HBD 5, PSA 152.66, QED 0.15
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: OMEYXMRIYJZPAD-AJQTZOPKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 632.77, ALogP 4.85, HBA 7, HBD 5, PSA 155.74, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: KBUYGZMSNOITTD-SZAHLOSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 638.73, ALogP 5.44, HBA 7, HBD 4, PSA 142.61, QED 0.12
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LDYITYSXTZVFHS-OIDHKYIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 652.76, ALogP 5.83, HBA 7, HBD 4, PSA 142.61, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: PYJJUYCZUODGJC-XTEPFMGCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 551.7, ALogP 4.2, HBA 7, HBD 4, PSA 136.87, QED 0.19
Compound (SMILES): COc1ccc(Cn2c([C@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: PYJJUYCZUODGJC-IXCJQBJRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 551.7, ALogP 4.2, HBA 7, HBD 4, PSA 136.87, QED 0.19
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DVBPDCTXXKIINT-FQLXRVMXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 579.71, ALogP 3.98, HBA 7, HBD 4, PSA 139.95, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RFENXHFGTAFVTC-XZWHSSHBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.73, ALogP 4.37, HBA 7, HBD 4, PSA 139.95, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RFENXHFGTAFVTC-LOYHVIPDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 593.73, ALogP 4.37, HBA 7, HBD 4, PSA 139.95, QED 0.17
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(-c4ccccc4)cc3n2)o1
InChIKey: NOGCWFVUNZLJDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 291.31, ALogP 2.97, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1nc(-c2cccs2)nc2cn(-c3ccccc3O)nc12
InChIKey: CKHUVQWKDJVMTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccco3)nc(N)c2n1
InChIKey: AQMYJLYXFKJXMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(Cc3ccccc3O)nc12
InChIKey: LFQIONJTAIBNFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.31, ALogP 2.42, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4)cc3n2)o1
InChIKey: WXADNPIZOQQAEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccc(C)o3)nc(N)c2n1
InChIKey: ISSQUAKPAHUUNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc3nc(-c4ccc(C)o4)nc(N)c3n2)c1
InChIKey: TWUUVOAFXFRSQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4F)cc3n2)o1
InChIKey: BRLCUIOYTLHZJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(F)c4)cc3n2)o1
InChIKey: QGMRAKXTMHZKRI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4Cl)cc3n2)o1
InChIKey: BPQMICPWRXHIJI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 339.79, ALogP 3.68, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4O)cc3n2)o1
InChIKey: LEZBSAGRBMBCGD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2)o1
InChIKey: HJZUMFPLMMDYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2ccccc12
InChIKey: ZBEAXZAFQYRZBS-YJIIWGRFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.55, ALogP 5.1, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cnccc12
InChIKey: JKBQIULERLAVIF-BQVXCWBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cnc2ccccc2c1
InChIKey: VYECARJSDZCAQH-BQVXCWBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2ncccc12
InChIKey: RZSFKKQXCVHQDR-BQVXCWBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccc2ncccc2c1
InChIKey: KFSDRIKBFRKZPY-BQVXCWBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cccnc12
InChIKey: WSKHGCYGBCHSOE-UIIQVKDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: ILJHFJMCUBAZLV-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.42, ALogP 2.72, HBA 6, HBD 1, PSA 57.84, QED 0.77
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: RCIWECPOSMIWGD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.44, ALogP 3.28, HBA 6, HBD 1, PSA 57.84, QED 0.76
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: SMHNDWSKYPQLNK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 375.47, ALogP 3.46, HBA 6, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2c(CCO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: NANCFADVIHSXEF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.44, ALogP 2.76, HBA 6, HBD 1, PSA 57.84, QED 0.73
Compound (SMILES): CCN(Cc1cc(=O)n2c(CCCO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: OZBUYWSMWLUMTI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.47, ALogP 3.15, HBA 6, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): CCN(Cc1cc(=O)n2c(C3CCC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: ZJGHZRKUJXMSAA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.48, ALogP 4.5, HBA 5, HBD 0, PSA 37.61, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C3CC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: VEJUWRDUONFHHB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.45, ALogP 4.11, HBA 5, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): C=C(C)c1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12
InChIKey: JSWZHXCILQSEFM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.45, ALogP 4.26, HBA 5, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C#N)c3)cc(=O)n12
InChIKey: OAABRTSOIPXXHO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.42, ALogP 2.28, HBA 6, HBD 1, PSA 87.26, QED 0.78
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIKey: ZBZNBRLJRWPWRY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 413.4, ALogP 3.56, HBA 5, HBD 1, PSA 63.47, QED 0.67
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: MQDBLHZAPZLITE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 419.82, ALogP 2.73, HBA 7, HBD 1, PSA 81.29, QED 0.7
Compound (SMILES): CCN(Cc1cc(=O)n2c([C@@H]3C[C@H]3CO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: QJWNABRYUWESMF-SUMWQHHRSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 387.48, ALogP 3.33, HBA 6, HBD 1, PSA 57.84, QED 0.7
Compound (SMILES): Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIKey: CJDCZVBFZVDWJU-XHDPSFHLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.41, ALogP 2.88, HBA 6, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): Cc1sc2nc(Cc3cccc(C#N)c3F)cc(=O)n2c1C1CC1CO
InChIKey: PWZVRYNFWVGCLW-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.42, ALogP 2.76, HBA 6, HBD 1, PSA 78.39, QED 0.77
Compound (SMILES): Cc1sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n2c1C1CC1CO
InChIKey: CEYYRHMGNJNJEA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.41, ALogP 3.91, HBA 5, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIKey: BEMABQWYNJVTRG-WCBMZHEXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.83, ALogP 3.08, HBA 7, HBD 1, PSA 72.42, QED 0.71
Compound (SMILES): O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(C(F)(F)F)c([C@@H]3C[C@H]3CO)n12
InChIKey: KGPOTSSQCVGUOP-POYBYMJQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.8, ALogP 3.79, HBA 7, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N
InChIKey: SQALNDKGODGXJT-WCBMZHEXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 413.81, ALogP 3.61, HBA 7, HBD 0, PSA 75.98, QED 0.66
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-POYBYMJQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: UKGROMSNWKWCLS-HJPURHCSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.53, ALogP 2.55, HBA 8, HBD 2, PSA 118.23, QED 0.59
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: ZPAVWCJTQRQRQL-VOJFVSQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.45, ALogP 1.19, HBA 8, HBD 2, PSA 118.23, QED 0.77
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(C)c1F
InChIKey: AQAKKPAIUKJXTE-XYZCENFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.89, ALogP 1.98, HBA 7, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): O=C(NO)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: CDCGMRYYMQFOPS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 332.4, ALogP 4.01, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(NO)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: NLOPDNFVGBQPLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: ROYNQMDXPFEFHJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 270.29, ALogP 2.37, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: XJRKOVTYPFIMNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 286.29, ALogP 2.07, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(F)c(NC(=O)c2ccccc2)c1
InChIKey: UPAYMPOAHXSQCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.25, ALogP 2.2, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
InChIKey: BBBOKCZDRCMPOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 290.71, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Br)c(NC(=O)c2ccccc2)c1
InChIKey: UCRLLMXUASTPGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 335.16, ALogP 2.82, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(Cn2c([C@@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IXYGNNGNXNGTKZ-QCENPCRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 571.69, ALogP 5.17, HBA 7, HBD 3, PSA 123.74, QED 0.2
Compound (SMILES): COc1ccc(Cn2c([C@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IXYGNNGNXNGTKZ-GRKNLSHJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.69, ALogP 5.17, HBA 7, HBD 3, PSA 123.74, QED 0.2
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LFNRSBOROBEJIW-JHOUSYSJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 613.72, ALogP 5.35, HBA 7, HBD 3, PSA 126.82, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2F)cc1
InChIKey: XDUYYVYSUSRUMY-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 631.71, ALogP 5.48, HBA 7, HBD 3, PSA 126.82, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(F)cc(F)n2)cc1
InChIKey: WBOYZCPFUUADKG-FIRIVFDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 649.7, ALogP 5.62, HBA 7, HBD 3, PSA 126.82, QED 0.15
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2=CCCCO2)cc1
InChIKey: SFFGKVUDXGNQIY-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 618.74, ALogP 5.33, HBA 7, HBD 3, PSA 123.16, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: RZBIQVZXTUBILW-HKWZHHDHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 902.16, ALogP 5.64, HBA 10, HBD 8, PSA 239.96, QED 0.04
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1
InChIKey: GUFVTKTWKYLOQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.4, ALogP 2.99, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: NIIYHUNRXQLMBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.37, ALogP 1.98, HBA 9, HBD 2, PSA 130.9, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cncnc21
InChIKey: CSEOONOVPLSZSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 294.32, ALogP 2.8, HBA 7, HBD 1, PSA 95.65, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(C(F)(F)F)c(NC(=O)c2ccccc2)c1
InChIKey: CCCMMGJIXOMUTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: DKTRHHBNSNEPKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.31, ALogP 2.46, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: JDZUEQCULNQRQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.34, ALogP 2.85, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: WKRWYFJYXXBWLI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.34, ALogP 2.91, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRHRACKJKBOJEI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 362.39, ALogP 3.73, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
InChIKey: CNQMONFWJQCMJW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.31, ALogP 2.08, HBA 5, HBD 3, PSA 96.89, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1
InChIKey: BRRUGOHQKBWIIK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1Cl
InChIKey: ZHEGDDFUTGGACK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: DSWXYOCCSDFQSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.18, ALogP 3.37, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
InChIKey: KZDIIWXOZJOZET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 330.34, ALogP 2.47, HBA 5, HBD 3, PSA 96.89, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1
InChIKey: DFZIVCDTMKHRDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 300.31, ALogP 2, HBA 4, HBD 3, PSA 87.66, QED 0.58