lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: NRSAGIPLORJGIS-OUKFOJBUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1410.66
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: WAQIACRLBKOQJK-HNKCEKSGSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition against Leucyl aminopeptidase from pig kidney.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.55, ALogP -2.14, HBA 7, HBD 5, PSA 179.29, QED 0.28
Compound (SMILES): CC(C)C[C@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-FIQHERPVSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCNc1n[nH]c(N)n1)NC(=O)[C@H](CCCNc1n[nH]c(N)n1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XZOYJROFPBWBRW-VSQSKDBUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1382.6
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-USZNOCQGSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCN=C(N(C)C)N(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HSJUIWRUQLXYPS-ZKMIQVDASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1746.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WNDWJGWQCTXRCY-QTZQOUCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1644.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N(C)C)N(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YGRNKCUUIYRGAD-SNMRTSGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1760.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PPGIMJYLNNTYOX-GYPBQKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1661.04
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](CNC(=O)Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H](CN)NC1=O
InChIKey: QKWKVWPWZYAHGR-NGGJMDNRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells; 0.2-16
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 862.04, ALogP 0.87, HBA 9, HBD 7, PSA 238.16, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KPBCWPPVLXNUSE-BPGNHHHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1615.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UITUIHASTRBDQG-HINNPSFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1629.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN=C(N(C)C)N(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SPTKZYVHTFWYEY-ZCJMTQNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 of guinea pig cerebellum using [3H]bremazocine as the radioligand using competition binding assays.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1732.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: YQLRYCAIJODBIC-AIKTXAPFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 3430.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KVDBGDCILMZLFK-XCHTUQNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1432.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: LHKCIEAVJUMENU-LTFZDLSNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 3376.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)NC(Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NRTVMMGXEUIAJK-VZBVTIHGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 3354.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PPKRHPCXCVMULC-IFCDPWAYSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3406.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GUZXRROFPXJDPK-QIPSCPOUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1467.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)N[C@@H](CCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: NUIBIJAKPBPKQM-RQTBQGNLSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3372.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: YYIDQLADSCSELD-ILODDJEPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 3255.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCNC(=O)C[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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)N1)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: LLLKMCGZZJTFBP-IEHVYXNDSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 3386.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAQSKPSRNCKKCL-JPAJDHFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1433.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LLLZIUPVYZVZTF-PUEAZXOZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1465.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1c(C)cccc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMCRIXOSMMNNPQ-CPJNRVENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1493.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)NC(CCCCN)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: PLAZMVMVOCOZNO-FBANJYLRSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 2569 nM (pChEMBL 5.590000152587891)
Descriptors: MW 3326.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: NKZSJXPCNXUROW-ZRSYVJPOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 3326.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNC(=O)C[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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)N1)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: QYDBESOJOBAYMS-KPTDGZOOSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-salmon calcitonin (sCT) from calcitonin receptor of rat brain
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 3372.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AZCMZZXDDMAXIT-KOYPLZMPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 3433.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: XVJGICGFGWOUKL-RMPAAVFOSA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 687.8, ALogP -0.41, HBA 8, HBD 9, PSA 261.91, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UFHYBLIOZZHAQY-PQRPONEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3444.95
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YNPHTODKUNFPBE-PQRPONEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 3431.95
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C=O)C(C)C)C(C)C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@@H]1C
InChIKey: QEZQYLMWZKPKLK-AGBNYYFQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1202.63
Compound (SMILES): CC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C=O)C(C)C)C(C)C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C
InChIKey: QEZQYLMWZKPKLK-PVRLILBISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1202.63
Compound (SMILES): CCCC1C[C@H](C(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N(C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccsc2)NC(=O)CNC(=O)[C@@H]2CC[C@H](O)N2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C1
InChIKey: RIQHZBCJWSSORO-GHBARMRASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1284.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NO
InChIKey: CQDAFYLHQFLUGH-OALUTQOASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 458.47, ALogP -0.51, HBA 7, HBD 7, PSA 177.09, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MUEGWYUBGOOONU-LAXGWMOXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-Protease, using a peptide hydrolysis assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 819.01, ALogP -1.41, HBA 12, HBD 9, PSA 284.61, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@@H](OC(=O)[C@H](CCCCN)N(C)C)CN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: QMVHQFABXDTFRL-QQDPCNTGSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 782.94, ALogP 0.41, HBA 10, HBD 7, PSA 245.36, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: WTINJQXJTHUFRF-YULYYXEXSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-expressing HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1147.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@H](OC(=O)[C@@H](N)CCCNC(=N)N)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OLPPPMHETREUNY-ATANYJJVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 782.9, ALogP -1.06, HBA 10, HBD 10, PSA 304.02, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RFWXOWAZWJAPIW-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 496.56, ALogP 0.67, HBA 6, HBD 5, PSA 176.05, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CXJVHAFXBCEOKB-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of Delta opioid receptor in mouse vas deferens assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.56, ALogP 0.67, HBA 6, HBD 5, PSA 176.05, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VQYHLIUSSLKEAO-LLIMDFGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1486.62
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YNTGNBUNWBJHKM-JEPMUWQFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1496.65
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCc3ccccc3C2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VDJFVHLGBIRCKY-WWFHXNRISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1522.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DFSDYEQMHZIDQN-WYGFDSBJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1397.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VKIVIEKNSBJNLA-MJZCSTACSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1497.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VKIVIEKNSBJNLA-AQOKNKHISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1497.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YGTFIKMAJAIPOE-WXEBWFAUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1523.68
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XLEDYEJZOMFGJB-AOEQFBKDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1459.59
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AHYBINIDLPZASF-HKVJYHDLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1420.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: COQOIHHAVMFYQY-QFPOXBEPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1410.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJMHIZWJFPYSHW-QSPZJIFHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1401.51
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LCUVTXMIBHENSA-VFSAVLPMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1371.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SEYGCFZCZOOPJP-PPTGEIPLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1446.59
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ICLWVIZOQVRIQF-UMJSALFSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1436.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CNIUCUZOXJJMCC-GQGJGNRXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1612.51
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FMLOYHHQNWSDOJ-HUIDGCBDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1536.68
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MVCDKVTUKAVIJS-MMQIJEJZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1562.71
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YNOJBDMJAJBSSK-PPHIFDDASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 1427.54
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YBPUPHOEVCKWNW-KBQUKZHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1458.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)O
InChIKey: RFWXOWAZWJAPIW-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 496.56, ALogP 0.67, HBA 6, HBD 5, PSA 176.05, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(N)=O
InChIKey: PVNQCTDTZFGLFA-HBMCJLEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)O
InChIKey: GKMIMMIVGJGXPV-HBMCJLEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIKey: CXJVHAFXBCEOKB-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 496.56, ALogP 0.67, HBA 6, HBD 5, PSA 176.05, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VFEXJLVWDIPOPO-GEGANOCCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1536.68
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: VQYHLIUSSLKEAO-ABZQIPNSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration for mouse Melanocortin-1 receptor
Measurement: EC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1486.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)C(=O)N[C@@H](C(=O)N[C@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](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(N)=O)[C@H](C)O)C(C)C)[C@H](C)O
InChIKey: ZSDFQGONSZZPFD-CIHSPVMISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 3324.69
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](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(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](CCC(=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](N)CO)[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: RVXSASLSNHDASC-OIQLTIPMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 3358.7
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](CC(C)C)NCC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: NOBOVSPVCBRGHF-CUPIEXAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 701.91, ALogP 2.96, HBA 7, HBD 6, PSA 178.52, QED 0.09
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CC3CCCCC3[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIKey: YDWBBKWIJYOUFM-KIEMULABSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1242.5
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CC3CCCCC3[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIKey: VHFHCSBMOARHAB-UVYAWWQFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 14.83 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1302.6
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHXYNKYCJVHHFO-JNSKMMGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N
InChIKey: XGDKWXPOAZNTMO-PRYPDXCYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 30.77 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1312.55
Compound (SMILES): CC(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: KPOLEMAESWYEBM-XOVUWBKBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1326.57
Compound (SMILES): CN(CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N
InChIKey: AZCPBKMHORCIDE-HXSZPVNOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 1693.33 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1326.57
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: OPVLFCKNSPLFKY-NNTBNKHSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1312.55
Compound (SMILES): CC(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: KBFXCONYUPDCIP-SGEGVYRMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1312.55
Compound (SMILES): CN(C(=O)CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: JXFXLLSQVFLHAA-GUZVSVHWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1312.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UOVZJPFYANZMEY-ZZTDLJEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity was assessed using competitive binding assay labeled with [3H]DPDPE (6.3 nM) for Opioid receptor delta 1
Measurement: Ki = 2628 nM (pChEMBL 5.579999923706055)
Descriptors: MW 635.72, ALogP -2, HBA 9, HBD 9, PSA 272.14, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1)C(N)=O
InChIKey: CWEISCOCKRHHOU-UJYVDGJVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 904.08, ALogP 2.39, HBA 8, HBD 7, PSA 245, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IEJDKICPBODJMQ-UDGKXYKTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Effective concentration against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 925.1, ALogP 2.86, HBA 9, HBD 10, PSA 291.01, QED 0.04