lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC
InChIKey: JQAKPHZWHZZOJY-RDDBSUKJSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 866.07, ALogP 4.11, HBA 8, HBD 8, PSA 241.68, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WXVKATPLQWNUHO-POYKSISPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 849, ALogP 1.27, HBA 9, HBD 10, PSA 291.01, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: LBQXLGXDGRWGSD-YMPOIOKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1667.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: CCAXOXYJXXZEOE-CLXUFBEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1823.98
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UNZLRPMTWSYJOJ-FKBYEOEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 469.54, ALogP 1.79, HBA 5, HBD 4, PSA 136.04, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JEJHICBBMUGNFZ-KELSSNMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 834.97, ALogP -1.58, HBA 11, HBD 11, PSA 338.54, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: QSIMCAZLYQOMAV-DHRYALHUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 833.96, ALogP -1.93, HBA 12, HBD 11, PSA 335.83, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: TTWUFVMWZBEZFU-JRBMWPSSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 836.07, ALogP 0.63, HBA 10, HBD 9, PSA 261.23, QED 0.07
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: LPZIDXCPNZCJLE-LLDYNZPSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 2026.44
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QOCFAPGZEOIUJX-SIARNCJPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2011.43
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: PKLIMHVIXOCPEV-UMHIMUCOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1980.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: WBFXLAYXXOHYRY-QMNPDGIGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 818, ALogP -0.75, HBA 11, HBD 10, PSA 298.53, QED 0.05
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: FZDJFSFPMBLXMO-ADZSTZGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2038.45
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: HPMMARFSOFJIKP-ADZSTZGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 2038.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)C(C)(C)C
InChIKey: HBNLJMCTBPDKBH-OOTMWSEVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 832.03, ALogP -0.36, HBA 11, HBD 10, PSA 298.53, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JKPIGOLCXAOIJV-HQGIIPQGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 964.08, ALogP -2.23, HBA 13, HBD 13, PSA 404.94, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: HJPVPUJHAOBTLW-ZQOLTEMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 936.03, ALogP -2.87, HBA 13, HBD 13, PSA 404.94, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)C(Cc1cccc(CC(=O)O)c1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GEGZFSYBTXFUAH-CUXSNQIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1032.21
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1ccc(CCC(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CEQHJGFECVLIEB-CPIGRZJLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1046.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: KPVMIAVXWMUAFM-GPGFBVGASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1623.78
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RAGVOFDQBXZYNT-ZDEACVEBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1070.24
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: GXWKTGVJWGELOQ-ADZSTZGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2038.45
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WHGZVJTYIJVGRQ-XNLWXRGQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1952.36
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BPYCOUYFMFKDKZ-NOYMPMMPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1911.31
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: KWPLKQNFMGCZJC-RVNNYHQLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1945.37
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: QYHYEWIRUIEQCZ-ADZSTZGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2038.45
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: BVHSOARFKLTTOC-ADZSTZGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2038.45
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC1=O
InChIKey: SWSLOXZJSDFMFQ-XNLWXRGQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1951.37
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: CTPUZEDSCFCBOP-ASOFVBCUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1952.36
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=O)NC1=O
InChIKey: FKWPUQAEQMZWQN-UXNLHULBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2066.46
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OOUOADYHOIEJNJ-UXNLHULBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2066.46
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: WDSGHOCKMXUODK-XNLWXRGQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1952.36
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIKey: IMOHHNXUCDZLKM-ADZSTZGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2037.47
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: HEAAQGOBUPQTOF-RVNNYHQLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1945.37
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DOSPTESPIMWWPQ-FYFJYASNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of HIV-induced cytopathogenicity in MT-4 cell
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1980.37
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)N
InChIKey: ZFJDZMNNWJKHGO-MEZLVUJESA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 729.84, ALogP -2.06, HBA 11, HBD 8, PSA 275.49, QED 0.08
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: KMWRAUDRFSBFBR-YRCZKMHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 661.76, ALogP 2.15, HBA 6, HBD 5, PSA 184.92, QED 0.15
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ILTSJNSAHXKVSQ-FVMQRRFMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1038.22
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1cccs1)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)O
InChIKey: SZMPTYLDFMNGEJ-OXNMUVKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1314.57
Compound (SMILES): CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIKey: TUBSLXKBCFFBPE-MYDTUXCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 571.77, ALogP 1, HBA 7, HBD 5, PSA 156.41, QED 0.33
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MVYCTWGUOLFOFH-UWHLTILDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 544.7, ALogP 1.51, HBA 7, HBD 5, PSA 150.62, QED 0.33
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIKey: VDYOLQMTBBHOCK-UWHLTILDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 559.71, ALogP 0.62, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIKey: LPNIKGPUPANXLO-MYDTUXCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 587.77, ALogP 0.7, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN([C@@H](C)c2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QWRCKPSAXDHLDB-KMYQNFSZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1018.23
Compound (SMILES): C[C@H](c1ccccc1)N1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: QWRCKPSAXDHLDB-PVTUVMIMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1018.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JHZKLNWCMALUKX-QWFCPSLTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1004.2
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OCc1ccccc1
InChIKey: GXKAALHUNRRFHX-VOFONVMCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 788.9, ALogP 0.62, HBA 10, HBD 7, PSA 266.71, QED 0.08
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OC
InChIKey: YAGFPNZGDJXAPL-XDLRERDESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 712.8, ALogP -0.95, HBA 10, HBD 7, PSA 266.71, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: QCEJIUAKOBMHJA-AXKWYGNBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 815.92, ALogP -0.24, HBA 10, HBD 8, PSA 286.58, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: QCEJIUAKOBMHJA-NWEZCWROSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 815.92, ALogP -0.24, HBA 10, HBD 8, PSA 286.58, QED 0.07
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NCc1ccccc1
InChIKey: SDJZZUWGQQRKKX-VOFONVMCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 787.91, ALogP 0.19, HBA 9, HBD 8, PSA 269.51, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: VQXZIABBULCVKP-DZQZDKHXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 800.78, ALogP 0.64, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: VQXZIABBULCVKP-VJDGMENDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 800.78, ALogP 0.64, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C
InChIKey: KBTANEXMBBDUOU-MRPWDGRQSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 682.77, ALogP -0.93, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CCP(=O)(O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: SUUMMZRALZJQGG-JRBASJLZSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 617.68, ALogP 1.51, HBA 6, HBD 4, PSA 165.22, QED 0.36
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C
InChIKey: KBTANEXMBBDUOU-HDNMJYFKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 682.77, ALogP -0.93, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UYMRSRTZOVHZOJ-NDBXHCKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 578.67, ALogP -0.51, HBA 7, HBD 6, PSA 182.96, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@@H](CCCNC(=N)N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: VQXQHBCTRNITLN-ICAKGIIUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3394.82
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: SLXJQGKPHAGFLG-CRNKYVSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 628.73, ALogP 0.64, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: IUPVMZYOJHIIEX-OFRPTSHBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.44, ALogP -2.64, HBA 8, HBD 6, PSA 200.23, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: LEDQLPHUVRJTDW-VZODSPBPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 492.53, ALogP -1.16, HBA 8, HBD 6, PSA 183.16, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: LBXORVSTOAZGDE-WGOGTJSVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1238.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1C(=O)O
InChIKey: NJHZSMUSWCJQQG-QORCZRPOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 643.74, ALogP 2.56, HBA 7, HBD 6, PSA 207.23, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCCNCCNCCCNCC2)cc1)c1cccs1)C(=O)O
InChIKey: JZKHNELAVUMHSZ-QVDZEWIRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro antagonistic activity for Bradykinin receptor B2 by guinea pig ileal membrane receptor assay.
Measurement: IC50 = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1606.97
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(C)=O)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DLTKIIYVGQMDMK-HKVTWNDMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 902.07, ALogP 2.47, HBA 10, HBD 9, PSA 264.99, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C2c3ccccc3CCc3ccccc32)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIKey: DXUYSEURVUTUAF-CYGLQZDSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 890.1, ALogP 4.18, HBA 7, HBD 8, PSA 227.69, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIKey: SBZRTRGTNMXEJF-UIWRFEIXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 864.06, ALogP 4.08, HBA 7, HBD 8, PSA 227.69, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TUXUKRDQODKXDR-QVWIHFFISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1189.31
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIKey: TVYBVPVQGZUFOL-STYDAYFFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 795.94, ALogP 1.13, HBA 9, HBD 10, PSA 290.59, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIKey: RAKVETVMTFFUDT-ZDRDUBIJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 845.01, ALogP 2.88, HBA 8, HBD 10, PSA 277.7, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)O)[C@@H](C)CC
InChIKey: RJRATOSPCIEAAM-UCARNMNASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 886.06, ALogP 3.08, HBA 9, HBD 8, PSA 262.09, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: KSOJBBDKSAOOMV-ZHTTVDOBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 885.07, ALogP 3.69, HBA 8, HBD 8, PSA 249.2, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: QXIDYPVHAGHZKK-SVTGUICBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 901.07, ALogP 3.39, HBA 9, HBD 9, PSA 269.43, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)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: WGLAFABBGWXLCX-LGNPPWGXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 937.2, ALogP 4.82, HBA 8, HBD 9, PSA 253.71, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: NZYVLBGYNUFYJO-YATCYJAQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1067.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNCc1ccccc1)NCc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C(N)=O)[C@H](C)O
InChIKey: MYOLLYYRYHDALB-FVTOMOMYSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 669.82, ALogP -0.81, HBA 9, HBD 9, PSA 224.01, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIKey: RAKVETVMTFFUDT-UPSRMJKXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 845.01, ALogP 2.88, HBA 8, HBD 10, PSA 277.7, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIKey: CAIQQUVRJSDGFK-FIQMJTIWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 729.88, ALogP 1.18, HBA 8, HBD 9, PSA 261.91, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIKey: XMUALAXODRZKCC-JVHVIEOWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 805.97, ALogP 2.4, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccn1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: HBGNRYMJTOHJOQ-FERAEIIGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 938.53, ALogP 2.55, HBA 9, HBD 7, PSA 250.89, QED 0.06
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZINBTORDVWUNNL-XJDRWJJRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 982.54, ALogP 0.81, HBA 10, HBD 9, PSA 306.01, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccccn1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DCCDJWHTGZEVRZ-QMKBWSAZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1023.64
Compound (SMILES): COc1ccc(CNCCC[C@H](NCc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)cc1
InChIKey: BSDQBNMDJUWYTK-VGYJGIBYSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 699.85, ALogP -0.8, HBA 10, HBD 9, PSA 233.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QQSPTMZDIPWHTF-VECHTSBRSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 714.82, ALogP -0.9, HBA 11, HBD 9, PSA 267.15, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBFOGARUJQQIFP-HHGQUTBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 879.76, ALogP -2.25, HBA 11, HBD 12, PSA 387.12, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1)c1ccc(OP(=O)(O)O)cc1
InChIKey: RXVBHAIEQMFQFF-JSGCOSHPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 485.39, ALogP -2.17, HBA 7, HBD 7, PSA 240.24, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)c1ccc(OP(=O)(O)O)cc1
InChIKey: DPSRVEKKGPROPW-BPUTZDHNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.43, ALogP -1.68, HBA 7, HBD 7, PSA 240.24, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: PMLNEEMPZWPWNJ-FZMZJTMJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 459.35, ALogP -2.7, HBA 7, HBD 7, PSA 240.24, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCC1)c1ccc(OP(=O)(O)O)cc1
InChIKey: ODUSXUGDCFGWDV-ZFWWWQNUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 499.42, ALogP -1.78, HBA 7, HBD 7, PSA 240.24, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
InChIKey: QTEVIWGWCOWBNP-CNGXOXJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-Pen]-enkephalin (DPDPE) from rat brain membrane synaptosomes
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1032.12
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SAWFTOJFOXCLCQ-MHOYXDTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-Pen]-enkephalin (DPDPE) from rat brain membrane synaptosomes
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 1009.08
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YAXYTUFAWOHSEG-BMZXMFATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-Pen]-enkephalin (DPDPE) from rat brain membrane synaptosomes
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1085.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(C)C)C(=O)NCC(N)=O
InChIKey: MHCQGALLSIGXFI-CHXGFKTOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity by displacement of radioligand [3H][D-Pen]-enkephalin (DPDPE) from rat brain membrane synaptosomes
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 917.03, ALogP -3.93, HBA 15, HBD 13, PSA 363.32, QED 0.05