lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-GDIOOMNQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-IQOAFJSOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-CFQMNPQXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-FKOFVIELSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 2326.7
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NCCNC(=O)CCCN([C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
InChIKey: LRUHWPFUOBQIRY-ANYMKNSJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to sst5 receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1100.33
Compound (SMILES): CCCC[C@@]12C3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12
InChIKey: DTVYAHOULQCSMS-JQANZLKUSA-N
Target: Nicotinic acetylcholine receptor alpha1 subunit (SINGLE PROTEIN), Heliothis virescens
UniProt: O46128
Assay: Agonist activity at nAChR in Heliothis virescens neuronal cells by voltage clamp technique
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.48, ALogP 3.09, HBA 6, HBD 0, PSA 57.23, QED 0.69
Compound (SMILES): CC(=O)N[C@@]1(Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(C(=N)N)C3O)N2C1=O.Cl
InChIKey: SURPCVNEFCQNEX-QWRRCAMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.57, ALogP 0.05, HBA 5, HBD 5, PSA 151.85, QED 0.3
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](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XQRGKAZMQNGPDB-FXPSLWFISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ETA receptor in human SK-N-MC cells after 60 mins by scintillation counting
Measurement: IC50 = 0.288 nM (pChEMBL 9.539999961853027)
Descriptors: MW 2532.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)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]([C@@H](C)CC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: BHZOOFGELREYLN-ZPWUFREUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 3484.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](CCCNC(=N)N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N4)NC(=O)[C@H]([C@@H](C)CC)NC3=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: FGXUMXGJSIEDLF-AVVFUBMLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 3408.85
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]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: DMZKJPNLTAGONS-KGJCRPDZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 3436.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)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]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: NSSBJDSJGXOUJX-DLTPEEGPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 3420.86
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GRUDSXXHTCXYAX-VZLRIKMUSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1573.78
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)CCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: UAGKVIDRFRKEDI-XIVIGCOOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3273.85
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: RGGXRDUKCFGKPM-QZEYALEASA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 3379.97
Compound (SMILES): C[C@H](N[C@](C)(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WGDICVGIVCXOTA-ZUEVXXBESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 362.43, ALogP 1.52, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: UXTSBNJJXXEBBK-GRQWYMTBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1986.3
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2
InChIKey: FLLKXAIXEJEJPT-NRFJWOFLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 2089.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: KKBRQRQAYSXEBS-XHLSXWPESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2025.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VTZMWIWXKSHRSV-PTFPNOIQSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1838.18
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(N)=O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H]([C@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HJQCDYXYKMKLMY-BWOFDPGJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1880.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: YIARGVACRGPTFL-NYYCXUOJSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-Suc-Ala-Ala-Phe-Pro-pNA substrate by calorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2114.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: KFQMGWFQBHKBGY-AJMLUNNDSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-Suc-Ala-Ala-Phe-Pro-pNA substrate by calorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2019.32
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@H](C)O)NC1=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: LYLCWUBQELRDMQ-HDHYCUBJSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-Suc-Ala-Ala-Phe-Pro-pNA substrate by calorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1873.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: KMOZAWRBYUSRIQ-KRHMNGOQSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1941.21
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: OOWYNEQKFORFPZ-SQCWVYLKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1969.26
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: ZMFDPASGUGNEAF-WLWPAAEWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2084.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: FZSAXUAQZPPHRI-ANQKNQIYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2071.36
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: RHHZMYMQQCABEV-AWASFUGHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1915.17
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)CSSCC(=O)N[C@@]13CCC(=O)[C@]4(C)Oc5c(O)ccc6c5[C@@]41CCN(CC1CC1)[C@@H]3C6)CCC2=O
InChIKey: DHHKGYXJJAWJDM-FIYJTVGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibitory activity against Opioid receptor mu 1 binding to bovine striatal membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 855.09, ALogP 4.47, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N[C@@H](C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-JTQLQIEISA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)C1C[C@@H]1c1ccccc1
InChIKey: ZNFHTAUUBDJHTE-FIWHBWSRSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.96, ALogP 3.54, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FICKONGGSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate after 20 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-UNTBIKODSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc([C@H](N)Cc3c[nH]c4ccccc34)o2)c(C)c1.Cl
InChIKey: LMIZKTXKVFZVCF-UNTBIKODSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc([C@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: OPEFYTUMEVROIB-UNTBIKODSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.53, ALogP 4.09, HBA 6, HBD 3, PSA 109.83, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: SYOOESHCSMBQIC-DZFIZOCASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.46, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: LVAXIKIVPNIRLY-LRGKQRPYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.67, ALogP 5.21, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O)[C@H](C)O
InChIKey: OFCFNKFSXPWECE-GAJBLSCZSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of full length Escherichia coli His6-tagged LepB expressed in Escherichia coli C43(DE3) using dabcyl-VEVGGTATAGAFSRPGLE-(EDANS) as substrate preincubated for 10 mins followed by substrate addition measured for 2 hrs by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 610.75, ALogP -0.45, HBA 8, HBD 6, PSA 217.1, QED 0.08
Compound (SMILES): O=C(Nc1ccccn1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: MEFFZFPAANBURZ-QLPKVWCKSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.08, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: LDGUADLRFWCPDN-DZFIZOCASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.92, ALogP 4.34, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: ONCYOGWFOLKPGK-DZFIZOCASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.47, ALogP 4.71, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: HZQLNXDJFKJNFQ-RUYXUALKSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.48, ALogP 4.24, HBA 3, HBD 0, PSA 54.45, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H]([S+]([O-])c1ccccc1)C2
InChIKey: BPWKPRCUECQNRN-WLGBAIAQSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.47, ALogP 5.04, HBA 2, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1cccc(S(=O)(=O)[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: FOSKYQNDWZIQJF-YRWFTTLQSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 468.5, ALogP 4.72, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1Cl)C2
InChIKey: OCRBDQNQJGNVPJ-FVQHAEBGSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.92, ALogP 5.36, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1cccc(Cl)c1)C2
InChIKey: VVLIWLPQKMVFMC-DZFIZOCASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.92, ALogP 5.36, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)N2[C@@H]3CC[C@H]2C[C@@H](S(=O)(=O)c2ccccc2)C3)cc1
InChIKey: LPBJRHZAGIFURH-RUYXUALKSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.5, ALogP 4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: CDPJMAQDVWJIPD-DZFIZOCASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 472.92, ALogP 5.36, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(Nc1ccncc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: PMJBOWRTSRFLQU-VQFNDLOPSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.08, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)N2[C@@H]3CC[C@H]2C[C@@H](S(=O)(=O)c2ccccc2)C3)cc1
InChIKey: FXPRQYYVEDGKHS-YRWFTTLQSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 400.5, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC(C)c1ccc(NC(=O)N2[C@@H]3CC[C@H]2C[C@@H](S(=O)(=O)c2ccccc2)C3)cc1
InChIKey: JAPNJOSCRVYGQR-XVAYZXCPSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.56, ALogP 4.81, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1cccnc1)C2
InChIKey: UBKMKCOXERFRJY-VQFNDLOPSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNC(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: RDSXSJQZTCPEAY-GXZPSDDCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 467.66, ALogP 5.74, HBA 2, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): O=C(Nc1cccnc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: FMVMMLXXPZFCBC-VQFNDLOPSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.08, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: UNDOSNUTINOISG-DZFIZOCASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 423.46, ALogP 4.31, HBA 3, HBD 0, PSA 54.45, QED 0.74
Compound (SMILES): COc1ccccc1S(=O)(=O)[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SDIPTSLQJNCKJQ-PIIMJCKOSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.5, ALogP 4.72, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-MJEROREJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: FJCIWANMQSLZNY-WLNZHLEZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 461.6, ALogP 7.09, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Br)cc1
InChIKey: QVDYYHWURXSNHW-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 535.48, ALogP 6.12, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: VWOHQCJFOIZGEP-QLPKVWCKSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 4.71, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HSJZHEYXOWMKGG-YRWFTTLQSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 468.5, ALogP 4.72, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccn1)C2
InChIKey: WYCGDOXAJCYGEC-FVQHAEBGSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of ELOVL6 in mouse H2.35 cells assessed as reduction in elongation index using [14C]palmitic acid as radiotracer after 4 hrs by radio-HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccncc1)C2
InChIKey: LJJUTCFKZFLGRF-VQFNDLOPSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: ULZZPAHTFYMNFO-DZFIZOCASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.47, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
InChIKey: KHOLCQIAUKGSGB-FVRPBGSPSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 5.35, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: ABFWCAYAWMISPA-YBULGZATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.62, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: WBNGHUVHRVWRPJ-OZYHUUIHSA-K
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at P2Y1 receptor expressed in human HEK293 cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 549.1
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: KHRPCRNETLJSDS-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.52, ALogP 4.79, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3ccc(Cl)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: XDFXVPOVSDJRPC-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.97, ALogP 5.3, HBA 7, HBD 3, PSA 105.6, QED 0.19
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(CCCN)c3ccccc13)C2
InChIKey: GSAVAAKDTVSQKT-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.49, ALogP 2.13, HBA 5, HBD 2, PSA 76.18, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIKey: IKNOZZKXIDSTRN-GPOMZPHUSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 678.83, ALogP 6.53, HBA 7, HBD 4, PSA 152.76, QED 0.09
Compound (SMILES): Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](COP(=O)(O)O)OC[C@@H]3n3cnc4c(N)ncnc43)O2)c(=O)n1
InChIKey: YOLSKASUVCMQDR-CIGLQLCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for the inhibition HIV integrase 3'-processing activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 620.41, ALogP -1.55, HBA 17, HBD 6, PSA 291.74, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: UYLFTJMQPWWDCW-PVBBERPISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.49, ALogP 6.04, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@@H](CO)c4ccccc4)c23)c1
InChIKey: GFTOODFOXIDLNF-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.54, ALogP 5.83, HBA 6, HBD 3, PSA 100.28, QED 0.24
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: LXZKXTMMLCZMTC-KKCXEUFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc(Cl)c1
InChIKey: ACRMRXLXLOKVTF-NMYGXFKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.89, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccccc1
InChIKey: VXTNVJSXQHOWKY-RTQHKTNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: GQDPBBJVCORJOK-NMYGXFKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCCN=S)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JWJRPPUYZVLUJO-KXIGMZGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 416.54, ALogP 2.07, HBA 7, HBD 2, PSA 74.52, QED 0.69
Compound (SMILES): CN1C(=O)N(C)[C@@]2(CCOc3ccc(F)cc32)C1=O
InChIKey: AQNKOJKMIGXZOU-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity towards partially purified human placenta aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.26, ALogP 1.33, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CN1C(=O)NC(=O)[C@]12CCOc1ccc(F)cc12
InChIKey: NOACKIXIDBKMEH-GFCCVEGCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity towards partially purified human placenta aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 250.23, ALogP 0.99, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)[C@H]1N2C
InChIKey: BGWLJJSQLYVDMU-XPZHSIPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)C
InChIKey: JIRNYLOGFFOWSZ-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.47, ALogP 1.68, HBA 4, HBD 1, PSA 81.16, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1cccs1)N2C
InChIKey: OMCHIARCKMEFQQ-XXGFMELYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 265.38, ALogP 2.49, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N=[N+]=[N-])cc1)N2C
InChIKey: AKKSGHAZLOYFMU-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.36, ALogP 3.37, HBA 4, HBD 0, PSA 78.3, QED 0.37
Compound (SMILES): CCOC(=O)Nc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: YIKMNZPABUNBSL-YKNYVSNTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 346.43, ALogP 2.99, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCC(=O)Nc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: NJRKQUXFDHDYET-QYFVKBAZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.43, ALogP 2.77, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(NC(C)=O)cc1)N2C
InChIKey: VZDGLCMFFRBUGI-YKNYVSNTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.4, ALogP 2.38, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBUFEUFAYRCEIZ-LQWITFIISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 961.06, ALogP 0.96, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N1CC(OS(=O)(=O)O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHNBBRXFWBWHAP-FNJMPPHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1055.2
Compound (SMILES): CCCC1CCN([C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)[C@H]1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OS(=O)(=O)O)cc1
InChIKey: UIOFZBXVGACHJB-JXBJRDHYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1029.18
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: WTXUQELELLOXJS-VHQZPVSYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.56, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: JHKFTIBAMCJBQD-QLOLRVAOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.43, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1[C@@H](c2ccc3ccccc3c2)CC2CC[C@H]1N2C
InChIKey: ITFWLAOOLMWNLG-QGLXBCBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: WZTGKIRRMQSWDD-JCCCHCCOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 285.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC#Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: GUCRCELZXLFQHY-QLOLRVAOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 297.4, ALogP 2.8, HBA 3, HBD 0, PSA 29.54, QED 0.62