lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JRFWEPKREKVKLE-BBRMVZONSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 507.54, ALogP 2.64, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CCC[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DCNHFHNFBDBZOO-DOMZBBRYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.51, ALogP 2.39, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CCC[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DCNHFHNFBDBZOO-WFASDCNBSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 493.51, ALogP 2.39, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)c(F)c2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: ZOLQRFPIPJIMES-RJSPSEDBSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 465.46, ALogP 1.61, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: LUUHMTNJGRGXDT-NCWAPJAISA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 481.91, ALogP 2.13, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: HCTJKQXXQCXJBI-LBPRGKRZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 451.43, ALogP 1.37, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): CCCC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: HPZAOOFNYDCJTF-VYIIXAMBSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 475.52, ALogP 2.25, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCCC(C(=O)O)C1
InChIKey: NVELFZVOVGFYMQ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 461.52, ALogP 2.89, HBA 6, HBD 3, PSA 133.78, QED 0.25
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: HFAXBOJZTCZEBE-NCWAPJAISA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 437.45, ALogP 1.13, HBA 7, HBD 5, PSA 162.8, QED 0.17
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: HCTJKQXXQCXJBI-GFCCVEGCSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 451.43, ALogP 1.37, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)s2)c(F)c1
InChIKey: BPRMXTWEHUUNPK-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.46, ALogP 1.71, HBA 7, HBD 4, PSA 171.08, QED 0.17
Compound (SMILES): C=CCN(CC(=O)O)C(=O)CCc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
InChIKey: UZIOSSRZPQCJLE-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 433.46, ALogP 2.42, HBA 6, HBD 3, PSA 133.78, QED 0.17
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: SJXWQWQXFQBIDH-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 483.52, ALogP 0.89, HBA 8, HBD 5, PSA 196.94, QED 0.11
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)NCP(=O)(O)O
InChIKey: XWELLMORAXLSNJ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.4, ALogP 1.68, HBA 6, HBD 5, PSA 162.8, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: ZDHSABZRIYUHBN-NCWAPJAISA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 501.51, ALogP 1.03, HBA 8, HBD 5, PSA 196.94, QED 0.1
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCP(=O)(O)O
InChIKey: PJXAFQKIXSYHNC-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 443.39, ALogP 1.82, HBA 6, HBD 5, PSA 162.8, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)NCP(=O)(O)O
InChIKey: AAVSQDISOQOCQY-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 459.85, ALogP 2.33, HBA 6, HBD 5, PSA 162.8, QED 0.13
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: MKSOBCCFULRBLE-NCWAPJAISA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 517.97, ALogP 1.54, HBA 8, HBD 5, PSA 196.94, QED 0.1
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)s2)c(F)c1
InChIKey: MASZGBXCAFOYGE-LBPRGKRZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 487.49, ALogP 0.78, HBA 8, HBD 5, PSA 196.94, QED 0.11
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)NCP(=O)(O)O)s2)c(F)c1
InChIKey: RJKCYNBEQOWJNI-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 429.37, ALogP 1.57, HBA 6, HBD 5, PSA 162.8, QED 0.14
Compound (SMILES): CC(CCC(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1
InChIKey: AHRMXPSSZCOPBH-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 360.44, ALogP 3.29, HBA 5, HBD 3, PSA 113.47, QED 0.29
Compound (SMILES): CC(CCC(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
InChIKey: WNTDNXVHRKTOAJ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 378.43, ALogP 3.43, HBA 5, HBD 3, PSA 113.47, QED 0.28
Compound (SMILES): CC(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
InChIKey: YSOABFZKTWHRBK-MHTVFEQDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 493.51, ALogP 2.39, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1
InChIKey: JHYSSLWVWDQGTD-INSVYWFGSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.52, ALogP 2.25, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)cs1)C(=O)O
InChIKey: ZRQSXCHYQNMPCM-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 350.37, ALogP 2.65, HBA 5, HBD 3, PSA 113.47, QED 0.32
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)cs1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: WNIGXAAJIXADKE-RJSPSEDBSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 465.46, ALogP 1.61, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)cs1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: KZTWLZSQCPXGLA-WRXSAAJRSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 447.47, ALogP 1.47, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2csc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c(F)c1
InChIKey: XPVJLTYZEKVRGR-ZDUSSCGKSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 451.43, ALogP 1.37, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): CC(Cc1csc(C(=O)Oc2ccc(C(=N)N)cc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: LNNRGSRYUTXGEX-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 447.47, ALogP 1.47, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)s2)cc1
InChIKey: GLUIGFCYBVUXLM-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.49, ALogP 2.58, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)s2)c(F)c1
InChIKey: ALVURNATRNYWEF-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.48, ALogP 2.72, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c3)s2)cc1
InChIKey: KXMIPQVSGMLEFS-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 481.49, ALogP 2.58, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)s2)cc1
InChIKey: WZUKLJJPQVYUOL-LBPRGKRZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 487.52, ALogP 2.64, HBA 8, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: TYOBWOMAXUPFNK-NSHDSACASA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 437.41, ALogP 0.98, HBA 7, HBD 5, PSA 179.87, QED 0.17
Compound (SMILES): Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)sc1CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: KUFWXCZSAUGMIW-LBPRGKRZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 465.46, ALogP 1.68, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: YIJFGJUDHTTZSG-ZDUSSCGKSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 465.46, ALogP 1.76, HBA 7, HBD 5, PSA 179.87, QED 0.14
Compound (SMILES): C=CCN(C(=O)CCc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)[C@@H](CC(=O)O)C(=O)O
InChIKey: DJFMRRLCDUSBOZ-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 491.5, ALogP 2.27, HBA 7, HBD 4, PSA 171.08, QED 0.12
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: NLKPKGISPLOPLB-ZDUSSCGKSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 479.49, ALogP 2, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)s2)c(F)c1
InChIKey: ITLSKYUNIVTASU-SFHVURJKSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 499.52, ALogP 2.84, HBA 7, HBD 5, PSA 162.8, QED 0.12
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CO)C(=O)O)s2)c(F)c1
InChIKey: ONSZHUQRQGYDFS-LBPRGKRZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 423.42, ALogP 0.88, HBA 7, HBD 5, PSA 162.8, QED 0.17
Compound (SMILES): CC(Cc1ncc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DBKBHOJMFKSRDI-LYNSQETBSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 466.45, ALogP 1.01, HBA 8, HBD 5, PSA 192.76, QED 0.15
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: KQCCXYDBPQBUNG-UUOKFMHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding Assay: The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N6-cyclopentyl adenosine binding in CHO cells stably transfected with human recombinant A1 adenosine receptor expressed as Ki (nM).
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.69, ALogP -1.11, HBA 11, HBD 3, PSA 171.68, QED 0.35
Compound (SMILES): O=S(=O)(O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KOJCBXLMZVHBHI-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding Assay: The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N6-cyclopentyl adenosine binding in CHO cells stably transfected with human recombinant A1 adenosine receptor expressed as Ki (nM).
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.43, ALogP -0.31, HBA 10, HBD 4, PSA 159.69, QED 0.49
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cc(F)cc(C#N)c3)nc2)cs1
InChIKey: SYOSUEIMOYEGKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.36, ALogP 3.92, HBA 4, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3F)nc2)cs1
InChIKey: LQISSXBJGQQINL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccc(F)c3)nc2)cs1
InChIKey: IIRMRWPXGDCPBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3C#N)nc2)cs1
InChIKey: VYHMLZHJCHVXBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 301.37, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3C)nc2)cs1
InChIKey: GCFCQOJODPBQNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 290.39, ALogP 4.22, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C#Cc2csc(C)n2)cn1
InChIKey: FHOVFKHGZUVLKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 324.38, ALogP 4.06, HBA 4, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3Cl)nc2)cs1
InChIKey: HSXURGWDFMNLDV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 310.81, ALogP 4.57, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1
InChIKey: HEYQPWABWASEBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 306.39, ALogP 3.92, HBA 4, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cc(F)ccc3C)nc2)cs1
InChIKey: UMBKRWKMSIZIAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 308.38, ALogP 4.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1nc(C#Cc2cnc(-c3ccccc3C)nc2)cs1
InChIKey: MTPUODLDZJCGLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 291.38, ALogP 3.62, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): CSc1ccccc1-c1ncc(C#Cc2csc(C)n2)cn1
InChIKey: DNQHRGAERIGXAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.45, ALogP 4.03, HBA 5, HBD 0, PSA 38.67, QED 0.53
Compound (SMILES): Cc1nc(C#Cc2cnc(-c3ccccc3Cl)nc2)cs1
InChIKey: KFGYTOAWDJJXMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 311.8, ALogP 3.96, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2cnc(-c3cccc(C)c3C)nc2)cs1
InChIKey: UYBKCFWSRVDCFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 305.41, ALogP 3.93, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2ccc(-n3ccc4cccnc43)nc2)cs1
InChIKey: CBRFIGWEJFZHAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 316.39, ALogP 3.59, HBA 5, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): Cc1nc(C#Cc2ccc(-n3ccc4ccncc43)nc2)cs1
InChIKey: RPKBHDXYLILJAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 316.39, ALogP 3.59, HBA 5, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): Cc1nc(C#Cc2ccc(N3CCCCC3)nc2)cs1
InChIKey: MWLYQXXLKOXXFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 283.4, ALogP 3.24, HBA 4, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2ccc(N3CCCC3C)nc2)cs1
InChIKey: FAQPGIQWXRFUNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 283.4, ALogP 3.24, HBA 4, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCC3C)nc2)cs1
InChIKey: FUJBFNPDLNUWAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 284.39, ALogP 2.63, HBA 5, HBD 0, PSA 41.91, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2cnc(NC(C)(C)C)nc2)cs1
InChIKey: AHPAEEOLNJMEOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 272.38, ALogP 2.85, HBA 5, HBD 1, PSA 50.7, QED 0.81
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1
InChIKey: FBGBUEGTKNWRDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 298.42, ALogP 2.88, HBA 5, HBD 0, PSA 41.91, QED 0.76
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCCC3)nc2)cs1
InChIKey: ZOGQIVXEHFKOBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 284.39, ALogP 2.63, HBA 5, HBD 0, PSA 41.91, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2cnc(OC(C)C)nc2)cs1
InChIKey: XNFNSIIVOBBRLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 259.33, ALogP 2.43, HBA 5, HBD 0, PSA 47.9, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2ccc(OC(C)C)nc2)cs1
InChIKey: SVXRTYFBOFCWFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 258.35, ALogP 3.03, HBA 4, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2ccc(OC(C)(C)C)nc2)cs1
InChIKey: UIPKVDJETODHKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 272.37, ALogP 3.42, HBA 4, HBD 0, PSA 35.01, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2ccc(SC(C)(C)C)nc2)cs1
InChIKey: DYDYACKKQHEVPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 288.44, ALogP 4.14, HBA 4, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): Cc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1
InChIKey: LAWCQFPGGKXTET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 289.43, ALogP 3.53, HBA 5, HBD 0, PSA 38.67, QED 0.46
Compound (SMILES): Cc1nc(C#Cc2ccc(C3CCCCC3)nc2)cs1
InChIKey: KYXWHUFVTXEWMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 282.41, ALogP 4.29, HBA 3, HBD 0, PSA 25.78, QED 0.73
Compound (SMILES): Cc1nc(C#Cc2ccc(C(C)(C)C)nc2)cs1
InChIKey: YRGCWYFYTBIRSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 256.37, ALogP 3.54, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2cnc(C3CCCCC3)nc2)cs1
InChIKey: SPRGHNYPNLSYRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 283.4, ALogP 3.69, HBA 4, HBD 0, PSA 38.67, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccc(F)cc3F)nc2)cs1
InChIKey: QHTXZGREFVWZAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.34, ALogP 4.19, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cc(C#N)cc(-c2ccc(C#Cc3csc(C)n3)cn2)c1
InChIKey: LLBFXUXEMOGOLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.4, ALogP 4.09, HBA 4, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccc4ncccc34)nc2)cs1
InChIKey: VOLHTWWMRRFTCQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.41, ALogP 4.46, HBA 4, HBD 0, PSA 38.67, QED 0.48
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3c(C)cccc3C)nc2)cs1
InChIKey: RRCUZIKJDXITAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.42, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccc(C#N)cc1-c1ccc(C#Cc2csc(C)n2)cn1
InChIKey: CLPBOVDLHCYOCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 331.4, ALogP 3.79, HBA 5, HBD 0, PSA 58.8, QED 0.67
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1
InChIKey: ZFAGWFSCWZHKKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.42, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)nc2)cs1
InChIKey: MBTBTXCERVSBDR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.4, ALogP 4.19, HBA 4, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Cc1nc(C#Cc2ccc(N3CCSCC3)nc2)cs1
InChIKey: OEJAJCKIBZBMIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.44, ALogP 2.8, HBA 5, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): Cc1nc(C#Cc2cncc(Nc3cccnc3)c2)cs1
InChIKey: IRXOVCKZENUIDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.37, ALogP 3.38, HBA 5, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): Cc1nc(C#Cc2ccc(NC3CCC3)nc2)cs1
InChIKey: FOCNUVMAABJXOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 269.37, ALogP 3.21, HBA 4, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1
InChIKey: QAQJEPJAPQJTCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 310.81, ALogP 4.57, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3CO)nc2)cs1
InChIKey: IYSHBKDIOZKXRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.39, ALogP 3.41, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)cs1
InChIKey: GQBOLRQEFSOSAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.34, ALogP 4.19, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc(C)cc1-c1ccc(C#Cc2csc(C)n2)cn1
InChIKey: JVORVTMXGFQEJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 320.42, ALogP 4.23, HBA 4, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cc(C#N)ccc3F)nc2)cs1
InChIKey: XIZOSLVTMNDPDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 319.36, ALogP 3.92, HBA 4, HBD 0, PSA 49.57, QED 0.64