lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
InChIKey: ZNJNEKDJHGHGIK-CYUVWCOYSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 737.94, ALogP 0.4, HBA 9, HBD 7, PSA 240.57, QED 0.08
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
InChIKey: YFYFXERIECOUAV-GLWKFGRTSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 763.98, ALogP 0.93, HBA 9, HBD 7, PSA 240.57, QED 0.09
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)[C@@H](C)O
InChIKey: BUKDBQNENSAVLL-GFCHLDMNSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 734.94, ALogP 1.46, HBA 8, HBD 6, PSA 214.55, QED 0.13
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
InChIKey: OLDWHJNTOUIBCZ-WPMQDCHBSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 749.95, ALogP 0.54, HBA 9, HBD 7, PSA 240.57, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-GLVRREGFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human pp60c-src SH3-SH2 domain binding to autophosphorylated EGFR.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@H](C)CC
InChIKey: POOUXEWQUAVGFW-CCQSVPIRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 985.15, ALogP -1.77, HBA 13, HBD 13, PSA 402.11, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: NDMDMVNQUAFLRQ-WICKHAHSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 905.15, ALogP -0.38, HBA 12, HBD 12, PSA 339.29, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@H](C)CC
InChIKey: LQEQMBSJRIDHFH-NXSNZDQKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 985.24, ALogP -0.05, HBA 13, HBD 13, PSA 367.97, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: IHLRWXZLKGMTJB-UOLIYBITSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 991.26, ALogP 0.71, HBA 13, HBD 12, PSA 327.71, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc1
InChIKey: FYIDQMCCTJRMHY-SZIQSJBGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1109.4
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: WXQMHSZOOUNWNY-CQHZFLLRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 889.2, ALogP 3.57, HBA 9, HBD 8, PSA 238.08, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@H](C)CC)Cc1ccccc1)[C@H](C)O
InChIKey: WHGZDHCOCFIDPH-NVHPPKOMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 869.07, ALogP 0.24, HBA 11, HBD 11, PSA 290.41, QED 0.06
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BRSXVPVATKZROV-JMKHCJGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 606.62, ALogP -6.2, HBA 10, HBD 10, PSA 327.79, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-REZKGXPESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-WPPIOUELSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-CKCAZNLUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-VZTWBHMWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WWSXCMBTVBBNNC-UJOPSNNFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 938.09, ALogP 2.6, HBA 9, HBD 10, PSA 285.22, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C)[C@H](C)O)C1c2ccccc2CCc2ccccc21
InChIKey: LSEJQWRUFRUVRD-UDKYHFIASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 866.03, ALogP 2.37, HBA 8, HBD 9, PSA 247.92, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-NTIKPUAMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@H](O)[C@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-UUIKUFGASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NMEOIJFGBIVEKS-YSJIHZFWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 859.1, ALogP 1.9, HBA 10, HBD 9, PSA 261.39, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NTVLRTRSORSWIK-SIIXGJQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 736.91, ALogP 2.48, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QSGQYEQTFPTNNN-SORYMUJRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 730.95, ALogP 2.61, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DVXFDOLZIKEQPP-MCJFELGWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 781.01, ALogP 3, HBA 8, HBD 7, PSA 220.26, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DSSNJNICEDASAY-GZNMLJNUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 813.01, ALogP 4.15, HBA 8, HBD 7, PSA 220.26, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DYZGFQYLQUIJAR-WNEILBGNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 737.9, ALogP 1.88, HBA 9, HBD 7, PSA 233.15, QED 0.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCPBONSBFDNSIH-ISYIGULMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 793.02, ALogP 3.78, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LCMLQNIZQXEDGC-VUXQNLRASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1028.85
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MHZLWNSONZPKGV-ROMXMSMSSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 618.78, ALogP 0.62, HBA 8, HBD 7, PSA 217.18, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)OC
InChIKey: BZPZKKSYPNZRTG-IWMXCVPLSA-N
Target: Gamma-secretase subunit PEN-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Amyloid-beta production in APP-transfected cells at level of gamma secretase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 705.84, ALogP 2.62, HBA 9, HBD 5, PSA 198.1, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CTZUKPUCJVAYQU-XMGYLCLZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 716.92, ALogP 2.22, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DPDHQUUIOPQTPO-BYNCPHGUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 674.84, ALogP 1.19, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC
InChIKey: FJOZRXHHBXJDPW-FTIUVDFJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 899.27, ALogP 7.43, HBA 8, HBD 7, PSA 220.26, QED 0.03
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: SXTVBRRFCBSWSJ-VQVTYTSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 216.05
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: MQHXRECXBSFFAH-CIUDSAMLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 228.1
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)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: KYCUIZHPGSKLBL-QCCKNLFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin by radio-immuno assay of angiotensin I (ANG I)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 952.24, ALogP 5.04, HBA 10, HBD 7, PSA 227.61, 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)OC(C)(C)C)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: MHPNBIGJFFGISF-JJNNLWIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin by radio-immuno assay of angiotensin I (ANG I)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 946.2, ALogP 3.94, HBA 10, HBD 6, PSA 242.1, QED 0.06
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)OC(C)(C)C)C(C)C)C(=O)NC(CO)(CO)CO
InChIKey: CFRMVYLVKVUAHT-MLBYUUQRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin by radio-immuno assay of angiotensin I (ANG I)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 943.2, ALogP 1.82, HBA 12, HBD 9, PSA 275.85, QED 0.07
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)NC(CO)(CO)CO)C(C)C)C(=O)NCc1ccccn1
InChIKey: ZAWLRCAPIHLGNI-JJNNLWIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin by radio-immuno assay of angiotensin I (ANG I)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 977.22, ALogP 1.19, HBA 12, HBD 10, PSA 291.54, 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)[C@@H]1CCCN1C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: CCCNXEUCKJZZQR-LCRSATMHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin by radio-immuno assay of angiotensin I (ANG I)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1051.25
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)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SASWSEQJAITMKS-JJNNLWIXSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 930.2, ALogP 4.7, HBA 10, HBD 6, PSA 228.05, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: UMKHUVRCCMAOBN-GLORDPHASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 612.73, ALogP 1.12, HBA 6, HBD 7, PSA 198.59, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: RUGISWDTRCEARY-MJGRMWDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 551.69, ALogP 1.39, HBA 7, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H](C)O)C(C)(C)C
InChIKey: SOFAAHKTTVKGDZ-GEBCXBKHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 662.83, ALogP 2.67, HBA 8, HBD 6, PSA 182.64, QED 0.14
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H](C)O)C(C)(C)C
InChIKey: LUQGXGNLGWQNMB-OKUPDEMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 661.84, ALogP 3.28, HBA 7, HBD 6, PSA 169.75, QED 0.14
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O)C(C)(C)C
InChIKey: MLTNWSFWNACYOG-GLYLVIMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 640.82, ALogP 3.22, HBA 7, HBD 6, PSA 166.09, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCN=C(N)N)C1=O
InChIKey: LILZPTSNASXJOE-DUXKGJEZSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.63, ALogP 1.88, HBA 4, HBD 3, PSA 134.12, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ZJVPJHWCBDUHLR-GSLQCSQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 314.77 nM (pChEMBL 6.5)
Descriptors: MW 773.01, ALogP 6, HBA 9, HBD 6, PSA 178.56, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: PAVAGVFYMGJVQT-ZYRLTUAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 772.02, ALogP 6.6, HBA 8, HBD 6, PSA 165.67, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)C(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: POAHQWRONFGSFM-OGSQEYEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 539.51 nM (pChEMBL 6.269999980926514)
Descriptors: MW 756.94, ALogP 5.28, HBA 9, HBD 6, PSA 187.79, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)C(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: OVNIJRNESOFICF-WWNOJSEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 755.96, ALogP 5.89, HBA 8, HBD 6, PSA 174.9, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cccc(C)c1OCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: QRFFSDFDXHXAOW-LVXWITCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 107.89 nM (pChEMBL 6.96999979019165)
Descriptors: MW 769.98, ALogP 6.2, HBA 8, HBD 6, PSA 174.9, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ONLJDSKRUDRVRR-GMNCJILMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 80.91 nM (pChEMBL 7.090000152587891)
Descriptors: MW 633.83, ALogP 4.47, HBA 6, HBD 6, PSA 156.44, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1)C(=O)NCc1ccccn1
InChIKey: QEPGMRBNOSZRGY-HSBUMBIMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 600.85, ALogP 4.26, HBA 6, HBD 5, PSA 140.65, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)[C@@H](C)CC
InChIKey: IMUGSKXBYQZCBP-PXULEDTRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 964.17, ALogP 4.61, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C
InChIKey: WOUHPXMFFBGUBO-ZJJLSZRLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration required against NS3 Protease of Hepatitis C Virus
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 666.77, ALogP 2.6, HBA 7, HBD 5, PSA 191.44, QED 0.18
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)[C@H](C)CC)C(C)C)C(=O)O
InChIKey: NUMHLMDPIDXFMR-LMMUJCSDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration required against NS3 Protease of Hepatitis C Virus
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 682.81, ALogP 3.23, HBA 7, HBD 5, PSA 191.44, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC(=O)NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: YKDZHFRDLVXPAX-DNXUAPEZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 754.89, ALogP 1.32, HBA 8, HBD 3, PSA 180.9, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC(=O)NN2C(=O)[C@H]2CCCNN2C1=O
InChIKey: JWFSSTFDQFNSFM-DNXUAPEZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 756.91, ALogP 0.84, HBA 8, HBD 4, PSA 180.57, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@@H]1/N=C(\S)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: UCCNQKXIVKJKBO-FMLBVUFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 754.96, ALogP 3.48, HBA 8, HBD 2, PSA 147.42, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-FMLBVUFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C=CC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: ADDAICAYUGEWHC-FMLBVUFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 736.87, ALogP 2.05, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C1=O
InChIKey: JAFOMQLQGQAEGY-FMLBVUFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 742.92, ALogP 1.31, HBA 8, HBD 4, PSA 163.5, QED 0.34
Compound (SMILES): CC[C@@H](C)[C@H]1C(=O)N2NCCC[C@@H]2C(=O)N2NCCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1O
InChIKey: IEENMDADGAZPAM-FMLBVUFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 758.92, ALogP 1.41, HBA 9, HBD 4, PSA 174.94, QED 0.32
Compound (SMILES): CC[C@@H](C)[C@@H]1NC[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: AZZIEIBZYVOPLB-MNTMQBIHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.91, ALogP 2.75, HBA 8, HBD 2, PSA 147.09, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C[C@@H](CN(C)C)C=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: XZXMFHPEUMXKID-MZNYQVFTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 795.99, ALogP 2.06, HBA 9, HBD 2, PSA 167.4, QED 0.41
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN(C)N2C(=O)[C@H]2CCCN(C)N2C1=O
InChIKey: NVKOMCQYLXJQOG-JYZQVRGTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor in rat uterus
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 770.98, ALogP 1.99, HBA 8, HBD 2, PSA 145.92, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: HYAFCDGYRQSGGV-DMKHAHDWSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 655.85, ALogP 2.13, HBA 8, HBD 5, PSA 198.73, QED 0.06
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: VSSCUIYBWPVPBX-MMKSBDTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 989.23, ALogP -1.9, HBA 15, HBD 13, PSA 359.52, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: GBVPUVKWBFAQHN-CKJHWSPZSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1054.27
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: SWFNNXRBXDNPEJ-HAARDXOJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 587.72, ALogP 1.54, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NXTMDUWTQZXRRK-SIZHRBNOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 573.69, ALogP 1.2, HBA 7, HBD 5, PSA 166.17, QED 0.15
Compound (SMILES): CC(C)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@H](C)O)n1
InChIKey: VMCFMBZLIOSMCO-PSXWTVODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 612.77, ALogP 5.01, HBA 6, HBD 5, PSA 136.57, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: IDNMSLGHIWCDPW-JNKSKZIFSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylases (HDAC) prepared from mouse melanoma B16/BL6 cells; Not tested
Measurement: IC50 = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 601.74, ALogP 1.98, HBA 7, HBD 5, PSA 166.17, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: PACREYHQMKNGGT-VHBSSOFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 710.92, ALogP 3.4, HBA 8, HBD 6, PSA 187.85, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HXBBWXNGRCPZMD-WKNJGTSGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 573.69, ALogP 1.15, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: HXBBWXNGRCPZMD-AQENTZESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 573.69, ALogP 1.15, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](CO)C[C@H]3O)c3ncnc1c23
InChIKey: QWGULRCIMQFTJZ-MPWTVKOWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP -0.86, HBA 9, HBD 3, PSA 122.02, QED 0.66
Compound (SMILES): C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-RMRSBZIBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)O
InChIKey: MPGGEUUWOAZVDB-IWGNCUSQSA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 802.93, ALogP -1.54, HBA 11, HBD 10, PSA 300.38, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NO)C(C)C)[C@H](C)O
InChIKey: WCDVLYGVHYYVCH-GWCVGUNGSA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 803.92, ALogP -2.13, HBA 11, HBD 12, PSA 323.27, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O
InChIKey: ZPKPPZYAQHTAIX-LLLFOABASA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 802.93, ALogP -1.2, HBA 10, HBD 10, PSA 302.45, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N(C)[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)O
InChIKey: UUEFMZYMYLBEEX-LLLFOABASA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 802.93, ALogP -1.2, HBA 10, HBD 10, PSA 302.45, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)O
InChIKey: QVSZGEFZTPPQDH-LLLFOABASA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 802.93, ALogP -1.2, HBA 10, HBD 10, PSA 302.45, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)O
InChIKey: AGZWJFSEKXMHEY-LLLFOABASA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 802.93, ALogP -1.2, HBA 10, HBD 10, PSA 302.45, QED 0.07
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@H](C)O)C(=O)NCCc1cccc2c1oc1c(CCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[C@H](C)O)cccc12
InChIKey: GOPWXQJEBKGIQV-OXOCQQOTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1322.53
Compound (SMILES): CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: FWFRTAYTQFNKDM-GNCUPBPHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 611.78, ALogP 1.86, HBA 7, HBD 6, PSA 169.75, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WWTDQEIGKABXKR-BVLKAJSRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 716.84, ALogP -2.43, HBA 10, HBD 8, PSA 264.38, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QSAYYRSROJGDHI-UFFKREFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 822.96, ALogP -1.12, HBA 11, HBD 9, PSA 284.61, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WWTDQEIGKABXKR-KHGIEXKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 716.84, ALogP -2.43, HBA 10, HBD 8, PSA 264.38, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QSAYYRSROJGDHI-KCWVNSRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 822.96, ALogP -1.12, HBA 11, HBD 9, PSA 284.61, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H]1Cc2ccc(cc2)OCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QONZMKKHDMIHPY-YLKKLAHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 787.92, ALogP -2.8, HBA 11, HBD 9, PSA 307.47, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1CSSC[C@@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PWGXRUJZMGWNAK-SXYLDVETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 759.95, ALogP -3.17, HBA 12, HBD 9, PSA 284.25, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1CSSC[C@@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PWGXRUJZMGWNAK-XFNQCOSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 759.95, ALogP -3.17, HBA 12, HBD 9, PSA 284.25, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NTXPPIBCRQQDJL-IQRJDYRPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 687.84, ALogP -0.77, HBA 9, HBD 7, PSA 235.28, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: YVDOXOOTEFMOGK-CEHCDJMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 701.87, ALogP -0.38, HBA 9, HBD 7, PSA 235.28, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: YVDOXOOTEFMOGK-CWQPDZQQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 701.87, ALogP -0.38, HBA 9, HBD 7, PSA 235.28, QED 0.14