lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VCPSGJGWQYJYOO-HMYWJLJYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 3523.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DFMHJIUHWJFNMK-LIQDNVKHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 3538.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JCYTXENLSNZETQ-GYVDXXNRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3560.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CRBHCYKHXAQABT-PTMFJEHRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 3510.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZYFBESCTCZYUFU-PKDGVDINSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 3452.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VMXUTVKDTJMFDM-BQJCVZLMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 3496.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: TZINFQITULVHTD-YXJZVSHCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3524.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)C(C)C
InChIKey: GBXFOIBVTUWCEE-FXOIGMBDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 3321.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NQWYONWDYLYGMF-JTMHDFCASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 3383.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GUHMGKZLFBBLII-NWTQLBEJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 3496.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: LWLXSKWSSAVCLT-VQZSSYKQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3439.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YQPMBQJGRLPPGG-JNBKCADSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 3538.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: MLIAOXLPNHDSCA-SERXWXAXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3640.01
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SOWAJVGQOOZSQE-LQSCTVPUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 3467.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: GJVPLHVQHSLUHZ-SFJILQLSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3419.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: LETODGPUBOTSEN-HMYWJLJYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3525.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PDWHGGMGCUCZCF-JTMHDFCASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3384.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](CCNC(=N)N)C(N)=O)C(C)C
InChIKey: FQOYDCHULYDMKC-OVFGYUEPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 3357.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NJVPKIASWUXHMT-VDVNGBFJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 3482.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc2cnc[nH]2)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YDCVIOIXKGYGMX-HMYWJLJYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 3507.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc2cnc[nH]2)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: CZOVNCCNMHNQPN-YXJZVSHCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 3507.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc2cnc[nH]2)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: JRVJXCISOXBYRE-VDVNGBFJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 3466.8
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc2cnc[nH]2)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: QAGHYXCZWJWILQ-HOZPYTPWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3480.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CN[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: RUJAJUIMTSVLDB-MZTAAKPHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 3381.73
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O
InChIKey: NPDPTVOAXHIGFY-XHVHYUDBSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Binding affinity to human dimeric CD69 receptor expressed in Escherichia coli by equilibrium dialysis
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 830.79, ALogP -9.17, HBA 21, HBD 14, PSA 383.31, QED 0.08
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1ccccc1
InChIKey: WVTSKZKNRPBXCK-NRFANRHFSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 574.85, ALogP 4.46, HBA 4, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1ccco1
InChIKey: ZKMPUIRFXLMIMW-SFHVURJKSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 564.81, ALogP 4.05, HBA 5, HBD 3, PSA 128.95, QED 0.4
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHKSBEBKWSIVCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)N(c1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: CUHSWRCFUZEEGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)N(c1ccc(Oc2cccnc2)nc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: SEIUUGSPMDEOOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 5.03, HBA 5, HBD 0, PSA 72.39, QED 0.44
Compound (SMILES): CC(C)N(c1cccc(I)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: AVUIJNUTZMHLIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 451.33, ALogP 5.05, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccccc1
InChIKey: FUNLPOKPIPLUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.52, ALogP 3.04, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(/C=C/C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: WGTDGTMNFZYZOH-INVTVPOESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta E305A mutant expressed in HEK293T cells co-expressing ERE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 326.44, ALogP 4, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: RGLCSVSNNAHOSL-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 cells by liquid scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.38, ALogP 3.83, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIKey: WNVWLPPJRMIRBG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP I299F mutant in 6x IC95 biaryl selected human HCT116 cells using varying ATP levels in presence of saturating levels of microtubule by Lineweaver-Burke plot
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 291.27, ALogP 4.26, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: ZYTPOUNUXRBYGW-YUMQZZPRSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.42, ALogP 0.39, HBA 5, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): Fc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: KREPMUWCVWQPGH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 281.3, ALogP 4.62, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: NEYCGDYQBQONFC-GGPFZBFUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF expressed in Escherichia coli BL21(DE3) using dopa as substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.57, ALogP 4.63, HBA 6, HBD 0, PSA 86.11, QED 0.47
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: QYLDPHCXTPAKIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.38, ALogP 6.92, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1
InChIKey: WZFZJBLMKXXFQH-VAWYXSNFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: ROSLASNGQXLYNJ-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1
InChIKey: YJLRQUGTWVZNRR-OUKQBFOZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1
InChIKey: BZHUTPPIGZFJFB-MHWRWJLKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): COc1ccc2cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(C(=O)O)cc3)ccc2c1
InChIKey: RWASLWQKJGIXES-VIZOYTHASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.48, ALogP 5.42, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: RXTLLNBJPBKVHH-SAPNQHFASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: WHQBXIJBXXREON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.26, ALogP 1.96, HBA 5, HBD 0, PSA 58.44, QED 0.73
Compound (SMILES): c1cc(Cc2ccc(-c3ccsc3)cc2)ccn1
InChIKey: JZVKRZVTIHAZFG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 251.35, ALogP 4.4, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1csc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: ORQOALYZYXEWJV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.35, ALogP 4.4, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1cc(Cc2ccc(-c3ccc4[nH]ccc4c3)cc2)ccn1
InChIKey: VVBPUVXDCLUNKF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 284.36, ALogP 4.82, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Oc1ccc2cc(-c3ccc(Cc4ccncc4)cc3)ccc2c1
InChIKey: OCQPVXWUPNNJIV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.38, ALogP 5.2, HBA 2, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KZUDZUZMYZXWMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 370.45, ALogP 5.4, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZEYIZECLDRGABH-YTLFQUOJSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: SVPPYXRDCMLVCS-ZDWMMQFTSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: TYTXOQRHPHSGAQ-SCNQDDDRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1709.8 nM (pChEMBL 5.769999980926514)
Descriptors: MW 938.18, ALogP 5.75, HBA 16, HBD 3, PSA 216.47, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: YCTGEAPAXFTUMC-FMXQELKESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1916.9 nM (pChEMBL 5.71999979019165)
Descriptors: MW 952.2, ALogP 6.14, HBA 16, HBD 3, PSA 216.47, QED 0.05
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZGZSTYPWLYTVAD-ABGCUVEISA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 966.23, ALogP 6.53, HBA 16, HBD 3, PSA 216.47, QED 0.05
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(Cl)c3)ccc21
InChIKey: DVLRTIHPXYOHAH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.93, ALogP 6.26, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(Cl)cc3)ccc21
InChIKey: RAYIEESUEYVCGS-SNAWJCMRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.97, ALogP 6.77, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3ccccc3)cccc21
InChIKey: WZFRILPOLZMIQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.49, ALogP 5.61, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)CCC2
InChIKey: WMBHFEGLMDPHMG-LCYFTJDESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-His tagged recombinant FGFR1 Kinase domain (unknown origin) expressed in baculovirus expression system incubated for 30 mins in the presence of [33p]-ATP by scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.36, ALogP 3.18, HBA 3, HBD 3, PSA 99.26, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1-c1ccccc1
InChIKey: DLFPOODQJJMTHD-OUKQBFOZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): c1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: PBMOMMUCOYVEFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.75, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YCWVGXHIBUBRER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SARQYPUTTRFHLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 4868 nM (pChEMBL 5.309999942779541)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl
InChIKey: BAUZWUSZPXPFMT-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.84, ALogP 5.4, HBA 4, HBD 1, PSA 76.69, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(/C=C/c3ccccc3)cccc21
InChIKey: FRYNIFVMXQRIQJ-OUKQBFOZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3cccc(F)c3)cccc21
InChIKey: FOJCDLICPXTWMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.48, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(I)ccc21
InChIKey: HSDFFHIZEGNLSD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 425.29, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(C#N)cc3)ccc21
InChIKey: NDBCFJNXVCOSEG-BBELGVGPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.54, ALogP 5.98, HBA 3, HBD 0, PSA 36.26, QED 0.44
Compound (SMILES): CC(C)NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: ZACCEWDQLIBKAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.61, ALogP 4.02, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: CDEPFBOADPQNNG-DHZHZOJOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.29, ALogP 4.56, HBA 5, HBD 0, PSA 57.01, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: PDYXYPKVUYSKGI-DHZHZOJOSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat recombinant GLuR1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 465.29, ALogP 4.86, HBA 4, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: IXOXZCSVVMIYCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.25, ALogP 3.65, HBA 6, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: SFJZQFDOUQNSBE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.32, ALogP 3.95, HBA 5, HBD 1, PSA 76.52, QED 0.7
Compound (SMILES): Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br
InChIKey: YGGFKWOPUZGHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3573 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.26, ALogP 2.26, HBA 4, HBD 1, PSA 69.3, QED 0.79
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCC2)nc1N
InChIKey: SDLSAJBSFZJZJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 1.01, HBA 5, HBD 1, PSA 89.73, QED 0.75
Compound (SMILES): FC(F)CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: WDONHKNAYNXFMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.47, ALogP 4.78, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): CCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: XPJMTJRBFHPHRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SPOINIWQULRMHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: SABMFDYGMZQFQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 5728 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: PFNUVBPVMKJIAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 4542 nM (pChEMBL 5.340000152587891)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-LJQANCHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-NRXURXQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-PCUWGRHASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44