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](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)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: LDUPZJFPXBGGTI-KGHPBPKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 4112.94
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](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=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: YYGZVYTVCWHOFB-JQTJOCLDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 4203.06
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)Cc4c[nH]c5ccccc45)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: BBQCMKKNDKALKK-RXVBLHJWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 4145.02
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(=O)[C@@H](N)Cc4c[nH]c5ccccc45)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: UHQAGDBRTFOZQJ-NYMBARTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 4260.11
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)N[C@@H](CCCCN)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: DQUZUWDCGWQKLF-UHTHBPHISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 4202.07
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](CCCCN)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: LNRZWNOCKHUDQP-HOKQNVOBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 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 4054.9
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](CCCCN)C(=O)N[C@@H](Cc2ccccc2)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: WDPDDVWETPWMCT-PNLFCMBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 4102.94
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](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](CCCCN)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: UBNUHHOJSITYOV-YUVWZOAKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 4038.9
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(N)=O)C(C)C)NC(=O)[C@H](CCCCN)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: LGPQRUOFKNASSK-JDTLDNBPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 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 4015.86
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(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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: CABCHIDXLSEESN-XUSQKEGFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 4064.93
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(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](CCCCN)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: XYPMZYYZUJQOOS-JQJVJYKASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4100.97
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(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](CCCCN)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: SJTJOTOGHZUADL-PHGCRLBGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 4045.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)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(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: HYHHJZHECQULFD-PNLFCMBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 4102.94
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](CCCCN)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(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: IERCRTCWOZLTQD-CUVQYZNDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 4087.97
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](CCCCN)NC(=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(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: RCPXNDYGDIWIIH-PHGCRLBGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 4104.96
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: KUYGEDKIDWOEBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.77, ALogP 3.38, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(NC(=S)NCc2ccccc2)ccc1Cl
InChIKey: HTOWMPMUUYWNAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.79, ALogP 3.73, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): CC(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: KKKRBDQAMOYZSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.82, ALogP 4.3, HBA 3, HBD 2, PSA 67.2, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: CZVXWOOGMCGBKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25.26 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.47, ALogP 3.85, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: GGGDUGIJPHCLIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 65.07 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.49, ALogP 3.86, HBA 6, HBD 1, PSA 86.75, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)c(OC)c1OC
InChIKey: AYFDPIXHKLCDIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 464.52, ALogP 3.86, HBA 7, HBD 1, PSA 95.98, QED 0.51
Compound (SMILES): O=C(COC(=O)Cc1ccc(O)cc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: PHSRKEFFSKISFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 73.96 nM (pChEMBL 7.130000114440918)
Descriptors: MW 390.44, ALogP 3.54, HBA 5, HBD 2, PSA 88.52, QED 0.65
Compound (SMILES): O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: SHUHJCFIELPSHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 182.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 408.89, ALogP 4.49, HBA 4, HBD 1, PSA 68.29, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: VLLAJKSEOZIMSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15.69 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.47, ALogP 3.93, HBA 6, HBD 1, PSA 86.75, QED 0.61
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: QRCYPMQEZQPTCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.49, ALogP 3.93, HBA 7, HBD 1, PSA 95.98, QED 0.54
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)c(OC)c1OC
InChIKey: FDUCSKVHXCNNFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15.46 nM (pChEMBL 7.809999942779541)
Descriptors: MW 450.49, ALogP 3.93, HBA 7, HBD 1, PSA 95.98, QED 0.54
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: VELGHALMVDDDFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 70.06 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.44, ALogP 3.62, HBA 6, HBD 2, PSA 97.75, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc(O)c(O)c1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: HHLCROZHGUNHDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 132.85 nM (pChEMBL 6.880000114440918)
Descriptors: MW 392.41, ALogP 3.32, HBA 6, HBD 3, PSA 108.75, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: ZETLFYVRVQQPJA-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 446.5, ALogP 4.33, HBA 6, HBD 1, PSA 86.75, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: MENQFHJNIXLXBP-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16.88 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.53, ALogP 4.33, HBA 7, HBD 1, PSA 95.98, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: PNEWAIXXVRKTND-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 74.87 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.48, ALogP 4.02, HBA 6, HBD 2, PSA 97.75, QED 0.45
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: NCFVPBIKQCXQSR-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 213.34 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: IFSLBJMWVPZHLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.48, ALogP 4.32, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(CN(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: SSFFVKQYCZFLJP-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 511.62, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.32
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(CN(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CO
InChIKey: KXHDHHHGSGLWNT-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.57, ALogP 3.55, HBA 8, HBD 2, PSA 104.74, QED 0.45
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(CN(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: LLICRZFHRZELAX-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.57, ALogP 1.89, HBA 9, HBD 3, PSA 133.84, QED 0.37
Compound (SMILES): CCCN(C)Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1
InChIKey: KQTGWDDGJVWKBF-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 511.62, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.32
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(CN(C)CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: NEFXUCSKWDVFMA-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 525.65, ALogP 2.91, HBA 9, HBD 3, PSA 133.84, QED 0.31
Compound (SMILES): CCCCN(C)Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1
InChIKey: LUBIYCVWHMWRDG-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 525.65, ALogP 3.06, HBA 9, HBD 3, PSA 133.84, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(CN4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: FYXWPURTCJZKBL-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 509.61, ALogP 2.42, HBA 9, HBD 3, PSA 133.84, QED 0.36
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(CN(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: QNKMAIHRKALRGC-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.58, ALogP 2.49, HBA 8, HBD 3, PSA 120.95, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(CN(C)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CZFJDWONXQLCHJ-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 496.61, ALogP 2.88, HBA 8, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CCCN(C)Cc1cc(C)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1
InChIKey: ILYBJPXUBAXQSY-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 510.64, ALogP 3.27, HBA 8, HBD 3, PSA 120.95, QED 0.32
Compound (SMILES): CCCCN(C)Cc1cc(C)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1
InChIKey: ZFRNKMPBRDUJTK-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 524.66, ALogP 3.66, HBA 8, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(CN(C)CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MRILPTODMZTGQK-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 524.66, ALogP 3.52, HBA 8, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCc1cc(CN(C)CC(C)C)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1
InChIKey: KHSWQSGTWGVPLE-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.69, ALogP 3.77, HBA 8, HBD 3, PSA 120.95, QED 0.28
Compound (SMILES): CCCc1cc(CN(C)CC(C)C)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1
InChIKey: CQEYNOPKCKOTDB-MHZLTWQESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 552.72, ALogP 4.16, HBA 8, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): CCc1cc(-c2noc(-c3cc(CN(C)CC(C)C)cc(C(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: DJBSTIZJYUZLHP-MHZLTWQESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 552.72, ALogP 4.33, HBA 8, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(CNCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: WTESIFZTTWKDGK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.64, ALogP 3.18, HBA 8, HBD 4, PSA 129.74, QED 0.28
Compound (SMILES): CCc1cc(-c2noc(-c3cccc(CNC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: DVWJBNXCIMAPJA-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.53, ALogP 1.84, HBA 8, HBD 4, PSA 129.74, QED 0.35
Compound (SMILES): CCCNCc1cccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1
InChIKey: VMJUEDHEFRCEJV-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.58, ALogP 2.62, HBA 8, HBD 4, PSA 129.74, QED 0.27
Compound (SMILES): CCc1cc(-c2noc(-c3cccc(CNCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: DUQFGCQLXQSBPX-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.61, ALogP 2.87, HBA 8, HBD 4, PSA 129.74, QED 0.28
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(C)c(CN(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: RDCKVIQFKXHWJR-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.58, ALogP 2.49, HBA 8, HBD 3, PSA 120.95, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(C)c(CN(C)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: VTYRVTOYEJVSAK-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.61, ALogP 2.88, HBA 8, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CCCN(C)Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1C
InChIKey: LNJKECQOPZXNIY-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.64, ALogP 3.27, HBA 8, HBD 3, PSA 120.95, QED 0.32
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCOc3cccc4ccccc34)cc21
InChIKey: QASWBJXKHDJLQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.71, ALogP 7.06, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCCOc3cccc4ccccc34)cc21
InChIKey: BZCAXLYMOUOVJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.73, ALogP 7.45, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCOCCc3cccc4ccccc34)cc21
InChIKey: YBFFFKPJIATEJA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 536.76, ALogP 7.24, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCCN3c4ccccc4CCc4ccccc43)cc21
InChIKey: UIWJBTVZWDDMCU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 573.83, ALogP 8.15, HBA 4, HBD 0, PSA 18.95, QED 0.16
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCCOCCCN3c4ccccc4CCc4ccccc43)cc21
InChIKey: NDULAFSPRLMDAI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 631.91, ALogP 8.56, HBA 5, HBD 0, PSA 28.18, QED 0.12
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(C#CCO)cc21
InChIKey: HOMVSCBTHMQLRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.46, ALogP 3.22, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): C#Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1CC2
InChIKey: KNHUBFGDBBMSPX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT and compound for 10 mins by micro-scintillation counter
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 304.44, ALogP 3.86, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1=O
InChIKey: NBDYDLUJMPETDV-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 739.22, ALogP 6.11, HBA 8, HBD 4, PSA 168.36, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(-c3cncnc3)ccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: KCMYGZSFYPZFKJ-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 817.29, ALogP 6.56, HBA 10, HBD 4, PSA 194.14, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: HVUVOGPDCOYMKK-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 757.21, ALogP 6.24, HBA 8, HBD 4, PSA 168.36, QED 0.18
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(CCC2CCCCC2)c(Cl)nc(NC(=O)NC(C)(C)C)c1=O
InChIKey: VUZVGMWQLSUSLO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.07, ALogP 4.75, HBA 7, HBD 3, PSA 131.42, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2ccc(CC(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1=O
InChIKey: XYCURDLPMJHTAV-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 753.24, ALogP 6.03, HBA 8, HBD 4, PSA 168.36, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(Cc2cccc3ccccc23)n(CC(=O)Nc2ccccc2S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: GHLLVPDDBMKUPI-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 769.2, ALogP 6.34, HBA 8, HBD 4, PSA 168.36, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(Cc2cccc3ccccc23)n(CC(=O)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(F)(F)F)cc3)c2)c1=O
InChIKey: XKIKRYXYVGILQM-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 769.2, ALogP 6.34, HBA 8, HBD 4, PSA 168.36, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCc2ccccc2)n(CC(=O)Nc2ccccc2S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: WHGJSQOXMQJWCP-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 733.17, ALogP 5.38, HBA 8, HBD 4, PSA 168.36, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)NC2(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC(OCc3ccccc3)C2)c1=O
InChIKey: XWDVEMHQGPMORF-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 823.34, ALogP 6.09, HBA 9, HBD 4, PSA 177.59, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2ccccc2C(=O)O)c1=O
InChIKey: PNHKGAONIQWINY-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.04, ALogP 4.67, HBA 6, HBD 4, PSA 142.42, QED 0.39
Compound (SMILES): CC(CC(=O)O)NC(=O)c1ccc(C(C)n2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: PAYMGAZHYVJJLS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 578.54, ALogP 8.02, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): CC(CC(=O)O)NC(=O)c1ccc(C(C)n2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3c(c2)CCO3)cc1
InChIKey: BRBJPXYNJFCDKY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 564.47, ALogP 6.66, HBA 5, HBD 2, PSA 93.45, QED 0.25
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NC(C)CC(=O)O)cc3)ccc2c1
InChIKey: QPASRSVTPDZTHX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 602.52, ALogP 7.89, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NC(CC(=O)O)c4ccccc4)cc3)ccc2c1
InChIKey: NZPVPVNZOQBYCQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 664.59, ALogP 9.24, HBA 5, HBD 2, PSA 93.45, QED 0.15
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCC(C)C(=O)O)cc3)ccc2c1
InChIKey: KWLIKEXVUDOUFJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.52, ALogP 7.75, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)N4CCC(C(=O)O)C4)cc3)ccc2c1
InChIKey: KOAIFXVYRHSSKS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 614.53, ALogP 7.84, HBA 5, HBD 1, PSA 84.66, QED 0.2
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)N4CCCC(C(=O)O)C4)cc3)ccc2c1
InChIKey: DKSZNJPKMUGXLT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 628.56, ALogP 8.23, HBA 5, HBD 1, PSA 84.66, QED 0.2