lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCNC(=O)CCC(C)C)cc1
InChIKey: JKRQURRQRTUNRU-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 712.93, ALogP 4.34, HBA 8, HBD 6, PSA 183.77, QED 0.12
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: AWYIUIRESYDMML-CUPIEXAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 693.93, ALogP 5, HBA 7, HBD 5, PSA 158.75, QED 0.15
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WXXRHTLFOZURGC-BBACVFHCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 692.94, ALogP 5.61, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: SDSPYVJZHXJDJZ-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 696.93, ALogP 4.34, HBA 8, HBD 5, PSA 163.68, QED 0.15
Compound (SMILES): CC(C)CCNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CZHYTXLTCPQNJW-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 668.88, ALogP 3.94, HBA 7, HBD 6, PSA 174.54, QED 0.15
Compound (SMILES): CC(C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ACSYCAMBFSXMIY-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 614.79, ALogP 2.63, HBA 7, HBD 6, PSA 174.54, QED 0.17
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FKORDSWCSCUNJR-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 682.91, ALogP 4.33, HBA 7, HBD 6, PSA 174.54, QED 0.14
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: BOUHZYTWYYRZAT-JSRHHAARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 616.84, ALogP 4.39, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CC(C)CCC(=O)NC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HCEFMLJRSYXOBV-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 668.88, ALogP 3.94, HBA 7, HBD 6, PSA 174.54, QED 0.15
Compound (SMILES): CC(C)CC(=O)NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JWAFWUAKQKLORR-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 614.79, ALogP 2.63, HBA 7, HBD 6, PSA 174.54, QED 0.17
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FDERZENCLANBJG-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 699.96, ALogP 5.07, HBA 8, HBD 5, PSA 158.75, QED 0.15
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cncn1C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PHFYCDDPQDQIQC-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 696.93, ALogP 4.34, HBA 8, HBD 5, PSA 163.68, QED 0.15
Compound (SMILES): CN(C)CC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XJYIIKRQGIKYAZ-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 669.87, ALogP 2.46, HBA 8, HBD 6, PSA 177.78, QED 0.15
Compound (SMILES): CC(C)CC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VJUHOPKKAGBOIO-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 668.88, ALogP 3.94, HBA 7, HBD 6, PSA 174.54, QED 0.15
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4c(Br)nc5c(N)ncnc54)O[C@H]3n3c(Br)nc4c(N)ncnc43)O[C@H]2n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: VPUSIIWEDUSZLX-QHZFWZHOSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: compound was tested for activation of RNase L by measuring concentration required for 50% inhibition of protein synthesis in mouse L cell extracts
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1650.44
Compound (SMILES): CC(=O)CC(O)(C(=O)N[C@@H]1Cc2c[nH]c3cc(ccc23)-c2cc3cc(c2O)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)N(C)C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]3NC(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC1=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: IRSOEEVRSVUXNR-WPTMJRLPSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovine serum (FBS); Range is 0.13-0.5 uM
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1386.86
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3c(Br)nc4c(N)ncnc43)O[C@H]2n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: CUKSVDBXNGOBAM-FJVAVWNESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: compound was tested for activation of RNase L by measuring concentration required for 50% inhibition of protein synthesis in mouse L cell extracts
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1162.35
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@H]1O[C@@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](COP(=O)(O)O[C@H]5[C@@H](O)[C@H](COP(=O)(O)O)O[C@@H]5n5c(Br)nc6c(N)ncnc65)O[C@@H]4n4c(Br)nc5c(N)ncnc54)O[C@@H]3n3c(Br)nc4c(N)ncnc43)O[C@@H]2n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GKBWVPWAZFKHPU-GZYYEXPQSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: compound was tested for activation of RNase L by measuring concentration required for 50% inhibition of protein synthesis in mouse L cell extracts
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2058.54
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]3n3c(Br)nc4c(N)ncnc43)O[C@H]2n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ZKVPZHIVJJYSGT-FJVAVWNESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Compound was tested for activation of RNase L by measuring concentration required for 50% inhibition of protein synthesis in mouse L cell extracts
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1322.31
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1cn(COC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
InChIKey: QGYLYONGXFRLHV-XMCNMIOPSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A (ETA) receptor using human neuroblastoma cell line.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 627.83, ALogP 4.81, HBA 6, HBD 4, PSA 142, QED 0.24
Compound (SMILES): CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C
InChIKey: QMSMANKFBSJWCI-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 738.03, ALogP 4.27, HBA 7, HBD 6, PSA 182.54, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C#N)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MAJHRMXEZVCTKE-UXYQYHPESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT (neurotensin) as tracer
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 828.03, ALogP -1.16, HBA 11, HBD 11, PSA 355.78, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)NCc1ccccn1
InChIKey: JHXMNPPHLROWJR-TYEKQSMASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 999.27, ALogP 3.41, HBA 11, HBD 8, PSA 282.14, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])C(C)C)C(=O)NCc1ccccn1.[Na+]
InChIKey: QCHLKBOFUUUGSL-COAUZMKISA-M
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1010.31
Compound (SMILES): CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C
InChIKey: OZQSEAMBXYNTDT-OAKHNGAUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 865.13, ALogP 3.33, HBA 9, HBD 7, PSA 240.15, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: CYAGIYNEKHOQEN-GDPXIWGCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 888.17, ALogP 3.59, HBA 9, HBD 7, PSA 238.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1
InChIKey: HVUWIXKTJXRPID-GDPXIWGCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 872.17, ALogP 4.35, HBA 9, HBD 7, PSA 224.53, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: QQYKRBILVSWRSK-TYEKQSMASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1015.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])C(C)C)C(=O)NCc1cccc[n+]1[O-].[Na+]
InChIKey: RNGKCALSLKICNI-COAUZMKISA-M
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1026.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1
InChIKey: JNZVHVKLIVQYNX-NHUNQVCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 996.16, ALogP 3.18, HBA 11, HBD 8, PSA 285.58, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)COP(=O)(O)O)C(C)C)C(=O)NCc1ccccn1
InChIKey: AFIXYRQKZYZNRD-LLANCCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 968.1, ALogP 2.4, HBA 11, HBD 8, PSA 285.58, QED 0.05
Compound (SMILES): Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NGGASHOTQGRVLP-RRFJBIMHSA-N
Target: Thymidine kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZGQ2
Assay: Competitive inhibition against rat mitochondrial thymidine kinase
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.36, ALogP 0.71, HBA 6, HBD 2, PSA 93.55, QED 0.84
Compound (SMILES): CCCCCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIKey: NKBLTVLVAKRXHE-YNEHKIRRSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Cricetulus griseus
UniProt: P09768
Assay: Competitive inhibition of thymidine kinase in BHK21 (C13) cells using thymidine as substrate assessed as formation of TMP by Lineweaver-Burk plot analysis
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 312.37, ALogP 0.15, HBA 7, HBD 2, PSA 93.69, QED 0.73
Compound (SMILES): Nc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: OZMVAFPILSPXRM-RRKCRQDMSA-N
Target: Thymidine kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZGQ2
Assay: Competitive inhibition against rat mitochondrial thymidine kinase
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 243.22, ALogP -2.24, HBA 7, HBD 4, PSA 130.57, QED 0.46
Compound (SMILES): CC1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIKey: FEYHMSUYKIMUAL-UNYLCCJPSA-N
Target: Thymidine kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZGQ2
Assay: Competitive inhibition against rat mitochondrial thymidine kinase
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 244.25, ALogP -1.36, HBA 5, HBD 3, PSA 99.1, QED 0.56
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](C(C)=O)C2S(=O)(=O)C1
InChIKey: YUJOQWLJLNTHAB-YNODCEANSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 387.41, ALogP -0.05, HBA 8, HBD 0, PSA 124.12, QED 0.37
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCSSCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: JZBWOSXHOVOLBT-ZIZQKJAQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 710.88, ALogP 2.2, HBA 8, HBD 7, PSA 212.58, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCCCc1ccccc1
InChIKey: OGROYLSSMWEENY-ROUUACIJSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 347.5, ALogP 2.39, HBA 3, HBD 3, PSA 84.22, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)ccc1O
InChIKey: RRXAKVUZGASTMY-SDHOMARFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.72, ALogP 1.58, HBA 6, HBD 6, PSA 162.65, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(C[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)ccc1O
InChIKey: RRXAKVUZGASTMY-CCDWMCETSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 565.72, ALogP 1.58, HBA 6, HBD 6, PSA 162.65, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCCNC2=O)ccc1O
InChIKey: VOSZANSDDCFZDQ-GSDHBNRESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 579.74, ALogP 1.97, HBA 6, HBD 6, PSA 162.65, QED 0.31
Compound (SMILES): CCC(C)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)cc1
InChIKey: IFBIJTQXNNVYIS-UUKVKESOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 565.72, ALogP 1.75, HBA 6, HBD 5, PSA 151.65, QED 0.31
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)cc1
InChIKey: IVBGSMWJTGJTBC-GSDHBNRESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 565.72, ALogP 1.75, HBA 6, HBD 5, PSA 151.65, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCCCCNC2=O)ccc1O
InChIKey: QMYIRZWADGJLPZ-KCHLEUMXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 607.8, ALogP 2.75, HBA 6, HBD 6, PSA 162.65, QED 0.3
Compound (SMILES): NC/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WAMWATABORFTJY-HFVMFMDWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: In vitro inhibitory activity against Thymidylate synthetase was evaluated
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.28, ALogP -1.85, HBA 7, HBD 4, PSA 130.57, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)cc(C(C)(C)C)c1O
InChIKey: VMJSQTCIMVQDGV-KCHLEUMXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 621.82, ALogP 2.88, HBA 6, HBD 6, PSA 162.65, QED 0.29
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)cc1
InChIKey: PQYGFPKXBVCVON-LJWNLINESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity towards dihydrofolate reductase in L1210 murine leukemia cell lines
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 838.97, ALogP -0.89, HBA 16, HBD 11, PSA 375.9, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIKey: NBWOGVRHTNQEQI-GSDHBNRESA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibition of plasmin
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 524.66, ALogP 2.87, HBA 6, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIKey: WQNJRTISYDWGAC-GSDHBNRESA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibition of plasmin
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 524.66, ALogP 2.87, HBA 6, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN
InChIKey: WXHJKSDMWKZXDV-SDHOMARFSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 510.64, ALogP 2.48, HBA 6, HBD 4, PSA 139.62, QED 0.27
Compound (SMILES): COC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: VZPLAIXUJYKIOX-AZTPLLCYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.72, ALogP 1.27, HBA 7, HBD 5, PSA 162.93, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCN
InChIKey: LODWLGUGZNCDGL-SDHOMARFSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 510.64, ALogP 2.48, HBA 6, HBD 4, PSA 139.62, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: XTOIBJMAXXQIGO-FKBYEOEOSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 518.66, ALogP 1.6, HBA 6, HBD 5, PSA 178, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: NKPJLVMBPXZRRI-SDHOMARFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Evaluated for the inhibition of trypsin
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 552.68, ALogP 1.79, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: NQIPVCFXXDHZQK-SDHOMARFSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibition of plasmin
Measurement: IC50 = 79900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 552.68, ALogP 1.79, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO
InChIKey: VQGRKXKDPGOWAP-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 565.67, ALogP 1.65, HBA 7, HBD 6, PSA 165.67, QED 0.18
Compound (SMILES): CSCC[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)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LMQISTFNCIPCPE-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 697.81, ALogP 2.61, HBA 8, HBD 7, PSA 216.02, QED 0.11
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: PHTAIPSZDZRJOI-GSDHBNRESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 533.63, ALogP 2.7, HBA 6, HBD 4, PSA 142.28, QED 0.23
Compound (SMILES): CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: PFVYXNYRQBWSTG-DJLDLDEBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: pA2 value was evaluated against P2Y purinoceptor 1
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.26, ALogP 0.05, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC(=O)c1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PLTWJVLMLJZTRL-BFCGHAHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1153.28
Compound (SMILES): O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1
InChIKey: NCRYZVVKCQAARP-CUPIEXAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 649.75, ALogP 3.21, HBA 7, HBD 6, PSA 165.67, QED 0.1
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIKey: VODBRVLHQSOGQG-BKHJTQGXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 585.71, ALogP 3.65, HBA 6, HBD 5, PSA 145.44, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: FVPSZQZTICXJLT-AVTNSMPVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 819.06, ALogP 4.37, HBA 9, HBD 7, PSA 216.53, QED 0.08
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PIKMEJCYGLUULJ-YHCBXFNRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 700.92, ALogP 3.26, HBA 8, HBD 7, PSA 194.77, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: FSBRFHWWWGKJDR-YABAZIRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 817.04, ALogP 4.58, HBA 9, HBD 6, PSA 213.37, QED 0.08
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIKey: ZUEGHEHOPXDNRU-BKHJTQGXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 583.69, ALogP 3.86, HBA 6, HBD 4, PSA 142.28, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XZBGGTFLRPVVEL-ORYMTKCHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 794.33, ALogP 1.41, HBA 7, HBD 10, PSA 285.79, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XESZVWNPVSBIQE-YDPTYEFTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 798.93, ALogP 1.24, HBA 7, HBD 11, PSA 301.58, QED 0.03
Compound (SMILES): CCC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIKey: TWVSNYUQCPFPMD-BBACVFHCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 829.98, ALogP 1.97, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: KXGTYHLMWACQAG-IVZWLZJFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat Mitochondrial thymidine kinase
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 270.29, ALogP -0.47, HBA 6, HBD 2, PSA 93.55, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: MZSDMXITFPLOAJ-USLKPVCOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 737.9, ALogP -0.03, HBA 9, HBD 8, PSA 244.07, QED 0.12
Compound (SMILES): CCC(C)c1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIKey: CROIFEYJWRGEQT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.68, ALogP 6.1, HBA 5, HBD 2, PSA 86.78, QED 0.26
Compound (SMILES): O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccccc1
InChIKey: QLBBPXPJCASIMV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.69, ALogP 6.17, HBA 5, HBD 2, PSA 86.78, QED 0.24
Compound (SMILES): O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccc(O)cc1
InChIKey: POLULYJEVDSBIB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.69, ALogP 5.88, HBA 6, HBD 3, PSA 107.01, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NC(CCCC(=O)O)C(=O)NCCC(C)C)cc1
InChIKey: UFHRTJXQBDQBIP-GEVKEYJPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 593.73, ALogP 4.07, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: MYAVIZSWDHVTAO-QBOWUWCZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 702.89, ALogP 4.12, HBA 8, HBD 5, PSA 155.09, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: AZFPWNIFAYCRMG-QKDPGABGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 739.96, ALogP 0.1, HBA 10, HBD 7, PSA 238.36, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC
InChIKey: MRGMYFNMOQANPK-YYNHRMGXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 674.84, ALogP 0.15, HBA 9, HBD 6, PSA 209.26, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@H](CC1CCCCC1)N(C(C)=O)C(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: KUSBLNPECIZWKY-LTUSVDMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 587.85, ALogP 4.19, HBA 6, HBD 4, PSA 123.66, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC
InChIKey: OZXURBBJHFLDSZ-VLDKAQFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 761.92, ALogP -1.37, HBA 11, HBD 8, PSA 258.59, QED 0.06
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5C(=O)N=C(N)N=C54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5C(=O)N=C(N)N=C54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5C(=O)N=C(NC(=O)O)N=C54)C[C@@H]3O)[C@@H](COP(=O)(O)ON)O2)c(=O)[nH]c1=O
InChIKey: DVYJMOBWZAKRCC-STBQCITRSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1682.07
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](N)[C@@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)CC)C(N)=O
InChIKey: DBYPHWOUILHZPB-KJONAJJBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated 3'-end processing
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 7486.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC
InChIKey: IEPNUSNRWKGSSK-FXCIBJTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease was measured at pH 6.4 and 37 degrees C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.82, ALogP -0.04, HBA 9, HBD 6, PSA 209.26, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC
InChIKey: KPNCURHVSMVQLI-DVIYOIKASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease was measured at pH 6.4 and 37 degrees C
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 727.9, ALogP -1.57, HBA 11, HBD 8, PSA 258.59, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: QMXGQRYFXBJNBM-KTVGBRJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 711.86, ALogP 2.13, HBA 9, HBD 6, PSA 201.26, QED 0.12
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: IKULWCUDELLUHH-IMQJLJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 725.88, ALogP 2.38, HBA 9, HBD 6, PSA 201.26, QED 0.12
Compound (SMILES): CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: GIAFMJHKTOLTOT-PHWOEFBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 753.94, ALogP 3.16, HBA 9, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: HXXFUYMDUMTRPV-DQKLJIJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.75, ALogP 0.41, HBA 8, HBD 6, PSA 188.95, QED 0.15
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: CDZSRMLOVAYORE-VCDYJHDZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 633.83, ALogP 1.43, HBA 8, HBD 6, PSA 188.95, QED 0.13
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: MLGIRVRCUGJSDP-DZVVIPAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 767.97, ALogP 3.4, HBA 9, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: BOULRXFSMMLNQU-UZXKRCCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 801.98, ALogP 3.6, HBA 9, HBD 6, PSA 201.26, QED 0.09
Compound (SMILES): CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: MDMVWWLIGBBRCD-DCOGFLBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 619.8, ALogP 1.19, HBA 8, HBD 6, PSA 188.95, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIKey: PEEGTDLCSQGWIL-GTKRZRNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity against mu opioid receptor of guinea pig ileum
Measurement: IC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 776.94, ALogP 3.63, HBA 8, HBD 6, PSA 206.18, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: FBNUABHYHZWIRY-GTKRZRNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity against mu opioid receptor of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.92, ALogP 4.23, HBA 8, HBD 6, PSA 200.39, QED 0.08
Compound (SMILES): COC(=O)Cn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: MUAVRURLKLXTBM-ONNGIOKTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 661.92
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCC[N+](C)(C)C)c1=O.[I-]
InChIKey: KRIOPODBUROFAK-DORRWURFSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 690.05
Compound (SMILES): COCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: NYVXJRRSWCLSIK-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 647.94
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(C)C)c1=O
InChIKey: XEXUVQNZANTHAE-WJCHFDDQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 675.01
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCO)c1=O
InChIKey: XFNPFHFYHNDTJD-RVNGOIKDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 633.91
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COS(N)(=O)=O
InChIKey: CTVYQQGPTAJPJX-DMDPSCGWSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 421.55
Compound (SMILES): CNC(=O)Cn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: AKMPBIVPSYUYES-ONNGIOKTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 660.94
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N(C)C)c1=O
InChIKey: PMRWXDVZDNAGAY-ZXAUVLDCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 674.97
Compound (SMILES): CNC(=O)CCCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: STJXPQYPKVHIBK-BGZBPVAHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 717.05
Compound (SMILES): COC(=O)/C=C/Cn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: IGNDVQKHSOZVHQ-KGVIDDJOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 687.96
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C/C=C/CO)c1=O
InChIKey: SDLZRRXNEHXNJD-XFCCDTDFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 659.95
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCCO)c1=O
InChIKey: HQLJJHRTPBDQMX-YEPCPMPXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 661.97
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VCIZJJJUWBAPMR-CRNKYVSFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 1113.1 nM (pChEMBL 5.949999809265137)
Descriptors: MW 697.8, ALogP -0.36, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-WOFUPGFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1