lovingscience/chembl-v37-raw-activities huggingface dataset:
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(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIKey: KAIYINHMJDBHNL-MQDBWYGVSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 986.17, ALogP 0.51, HBA 10, HBD 12, PSA 387.57, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: BWMRBTPHIRCUQQ-NABVGGPWSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1002.14
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZDNNKHMQWSYVIN-YFMBLBJJSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 765.89, ALogP -0.47, HBA 8, HBD 8, PSA 296.57, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCCCN=C(N(C)C)N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MFVFEDOYOFYBMA-LHSRHPTPSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 850.05, ALogP 1.51, HBA 8, HBD 6, PSA 251.01, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: CUBIEWVGKUFTEH-ZKFYBBGWSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 793.95, ALogP 0.31, HBA 8, HBD 8, PSA 296.57, QED 0.03
Compound (SMILES): CC(=O)N(CC(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)/C=C/c1ccccc1
InChIKey: SCOLCQXYVHRTDF-RGQLKLRFSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.85, ALogP -0.34, HBA 8, HBD 9, PSA 294.07, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: LHAVZIYGGCIXME-XOXINDJLSA-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 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 810.96, ALogP 0.67, HBA 9, HBD 9, PSA 306.96, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UZAWTWNALIYPPR-CPCLCRMQSA-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 816, ALogP 1.34, HBA 9, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XGNKTDWIWCVPDY-KNJLWLCUSA-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 816.02, ALogP 2, HBA 8, HBD 9, PSA 294.07, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HRHNLSTYTUIIIB-CNIRXJPISA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 751.9, ALogP 0.99, HBA 8, HBD 7, PSA 258.19, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KNHAXGWNSRGYJE-PZTCXDHWSA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 984.15, ALogP -0.05, HBA 10, HBD 12, PSA 387.57, QED 0.02
Compound (SMILES): CC(=O)N(c1cccnc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KHRXQCGUSNPFAT-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 774.9, ALogP 0.77, HBA 8, HBD 9, PSA 289.89, QED 0.04
Compound (SMILES): CC(=O)N(c1cccc(F)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: JUYKPIGOEDMGOK-YRCZKMHPSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 791.91, ALogP 1.52, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IPIBOTOUQSFKOP-YRCZKMHPSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 773.92, ALogP 1.38, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)Cc1ccc2ccccc2c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IJNGIJWWBKIKHC-ZQWQDMLBSA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 866.01, ALogP 2.1, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CCCC(=O)c1ccc(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)cc1
InChIKey: HJPWVEPXISRVQM-ZYADHFCISA-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 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 844.01, ALogP 2.36, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(c1cccc(Cl)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HJYZXHPWNOZLDO-YRCZKMHPSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 808.36, ALogP 2.03, HBA 7, HBD 9, PSA 277, QED 0.05
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)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SVJAENHNVFEPTG-YRCZKMHPSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 798.93, ALogP 1.24, HBA 7, HBD 11, PSA 301.58, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(N)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OKQZLXOOGNPEBI-QCDJWGAQSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 842.98, ALogP 0.99, HBA 9, HBD 10, PSA 320.09, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HCLBNMMKSPNTAU-GBQNUJCSSA-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 784.93, ALogP 2.5, HBA 7, HBD 6, PSA 232.17, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)c1cc2ccccc2oc1=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QIGILJYMWXXZAH-CUPIEXAXSA-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 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 869.96, ALogP 1.12, HBA 10, HBD 9, PSA 324.28, QED 0.03
Compound (SMILES): C=CC(=O)c1ccsc1N(C(C)=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QPJBNHMHJLCNJR-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 833.99, ALogP 1.81, HBA 9, HBD 9, PSA 294.07, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)c1cccc(C2CCCCC2)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UBOMDCTZWQGYKG-GTKRZRNESA-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 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 884.07, ALogP 3.06, HBA 8, HBD 9, PSA 294.07, QED 0.04
Compound (SMILES): CC(=O)N(c1ccsc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UXUNSAMCTHAHPW-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 779.94, ALogP 1.44, HBA 8, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NS(=O)(=O)c1cccs1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OIWPRMQQRUANPY-LJWNLINESA-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 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 801.97, ALogP 0.36, HBA 9, HBD 10, PSA 302.86, QED 0.04
Compound (SMILES): CC(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ASMUJLLIYBYWGO-YRCZKMHPSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 791.91, ALogP 1.52, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(Oc1c[nH]c2ccccc12)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: RZCYVNBXSRZDRY-CUPIEXAXSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 828.95, ALogP 1.65, HBA 8, HBD 10, PSA 302.02, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)Cc1cccc2ccccc12)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: CODZQKOCHXZZRM-ZQWQDMLBSA-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 866.01, ALogP 2.1, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)COc1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YLNAOVZBYOMBIM-CUPIEXAXSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 831.95, ALogP 0.78, HBA 9, HBD 9, PSA 303.3, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)/C=C/c1ccccc1
InChIKey: XBAZNCPTDJBNNZ-NIZVRZHESA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 695.84, ALogP 0.34, HBA 8, HBD 8, PSA 249.91, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: NINCBKOATFYXAM-MSYKWCAFSA-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 809.97, ALogP 1.27, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: CBIHFXDACWBCSQ-PXKUSVDWSA-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 781.89, ALogP 0.91, HBA 9, HBD 8, PSA 281.5, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KFKFRAHSDOWCOF-OIAFMLTJSA-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 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 820.97, ALogP 3.26, HBA 7, HBD 6, PSA 232.17, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZFKOPBPPBVVNDJ-IMLYWLLWSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 771.9, ALogP 1.5, HBA 8, HBD 6, PSA 245.06, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: VYXJRGYLPBOTKF-UUMRZIGESA-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 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 815.9, ALogP 2.02, HBA 9, HBD 6, PSA 275.31, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XASMOWVQOBLESR-MSYKWCAFSA-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 770.91, ALogP 2.11, HBA 7, HBD 6, PSA 232.17, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GTVYHJFWXCGMCR-UUMRZIGESA-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 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 805.35, ALogP 2.76, HBA 7, HBD 6, PSA 232.17, QED 0.04
Compound (SMILES): CC(=O)N(c1ccccc1F)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZYELEJDEISIVML-QUUJSONZSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 791.91, ALogP 1.52, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): C/C=C/C=C/CC(=O)N(C(C)=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HDPFTJRHEFECLI-BPQGUKOQSA-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 805.96, ALogP 1.22, HBA 8, HBD 9, PSA 294.07, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OFPACJDBTDFRNN-QCDJWGAQSA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 843.96, ALogP 1.12, HBA 9, HBD 10, PSA 314.3, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MHBYPGVNSRIXSM-CIAPWRBYSA-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 904.06, ALogP 3.08, HBA 8, HBD 9, PSA 294.07, QED 0.02
Compound (SMILES): CC(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OXAHWNACDIJCQN-ZWDYZTTJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 761.9, ALogP 0.81, HBA 7, HBD 8, PSA 252.99, QED 0.04
Compound (SMILES): CC(=O)N(Oc1cccs1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GYDHYGRSZZJLJT-KRCBVYEFSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 795.94, ALogP 1.23, HBA 9, HBD 9, PSA 286.23, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)Cc1ccccc1)C(=O)O
InChIKey: XITHLWPPLFKPTF-TZEHAJJTSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 850.03, ALogP 0.18, HBA 10, HBD 12, PSA 332.03, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OKLXJRBROSFVFX-RUPQPXQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 820.04, ALogP 5.2, HBA 7, HBD 6, PSA 188.95, QED 0.07
Compound (SMILES): CC(C)CC(=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: IKKOPELNEKNAMF-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 654.85, ALogP 3.55, HBA 7, HBD 6, PSA 174.54, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GYFHTEOWKRLODY-GPBZZYCGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 967.22, ALogP 5.93, HBA 8, HBD 7, PSA 218.05, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SSDHDCHQNPWZLQ-DNOAQWIPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 670.9, ALogP 4.5, HBA 5, HBD 5, PSA 150.62, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: XBQMARLCINVHEM-LQBCTSRJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 692.81, ALogP 2.7, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XBQMARLCINVHEM-JSRHHAARSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 692.81, ALogP 2.7, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)NCCc1ccccc1
InChIKey: GXFJMFOVYVIXAB-FMYROPPKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 649.79, ALogP 3.84, HBA 6, HBD 6, PSA 178.72, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)NCc1ccccc1
InChIKey: CIDLHGBJZWCCQU-WIRXVTQYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 635.76, ALogP 3.8, HBA 6, HBD 6, PSA 178.72, QED 0.15
Compound (SMILES): CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1
InChIKey: RVZQSASJHSEWSL-JXXXVXAQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 897.16, ALogP 4.49, HBA 7, HBD 7, PSA 209.9, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: GVQXCYLYGZOWSP-NCZZEDDZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 869.11, ALogP 3.87, HBA 7, HBD 9, PSA 207.4, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWCFREWRYWPXHN-KWRMZWAXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 764.95, ALogP 2, HBA 7, HBD 9, PSA 221.39, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AEZXKYAJDWEGFY-KWRMZWAXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 748.89, ALogP 1.06, HBA 7, HBD 9, PSA 241.62, QED 0.04
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YXOOYMGXDFIVOI-JSRHHAARSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 692.81, ALogP 2.7, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): CC(C)C[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YXOOYMGXDFIVOI-KULMNKMISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 692.81, ALogP 2.7, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: CIPDQRGXRLQLQO-WKMPRZJOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 841.09, ALogP 4.78, HBA 7, HBD 6, PSA 171.52, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: NOJBTFWSSFXTCR-CSYVQODNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 865.09, ALogP 4.53, HBA 6, HBD 7, PSA 209.9, QED 0.03
Compound (SMILES): CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1
InChIKey: TYJQBBXEIHMCTD-XFCANUNOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 701.94, ALogP 3.17, HBA 6, HBD 6, PSA 180.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1
InChIKey: CMXWLTUCWOXICO-CHQNGUEUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 730.94, ALogP 0.96, HBA 7, HBD 10, PSA 242.7, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: NUMKOHVVKQPEDY-IMKBVMFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 737.93, ALogP 2.85, HBA 7, HBD 9, PSA 198.53, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: DDCWLSAGVYYMFZ-JSRHHAARSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 692.81, ALogP 2.7, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSC)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1
InChIKey: ARQHADWVHLXPMJ-OWHBQTKESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 719.98, ALogP 2.88, HBA 7, HBD 6, PSA 180.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1
InChIKey: DKHUHZQCFWYEJO-YKXUKSTASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 798.03, ALogP 4.81, HBA 6, HBD 8, PSA 178.3, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIKey: SINJESSYWPWJLQ-IGMOWHQGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 771.99, ALogP 4.3, HBA 6, HBD 8, PSA 178.3, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: FLVZOHKEBGRZHF-IMKBVMFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 727.98, ALogP 3.87, HBA 6, HBD 8, PSA 178.3, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: YQQXLSCYEBXBEQ-FSEITFBQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 760.97, ALogP 3.63, HBA 6, HBD 9, PSA 194.09, QED 0.03
Compound (SMILES): CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: BBPDTZWKCLWDOE-WKMPRZJOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 883.13, ALogP 4.1, HBA 7, HBD 7, PSA 209.9, QED 0.03
Compound (SMILES): CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: BVEQVXXOSAPRNG-YJMBVNINSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 869.11, ALogP 4.05, HBA 7, HBD 7, PSA 209.9, QED 0.03
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1
InChIKey: YVZVKPQGXBZIAX-DTXPUJKBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 659.86, ALogP 2.1, HBA 6, HBD 7, PSA 180.8, QED 0.05
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)OP(=O)(O)OP(=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: QVLFXYCTGBGCBQ-GGQYGPJBSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2218.5
Compound (SMILES): NC(=O)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: ADSYPURZLYYVBR-GQFIGCERSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 775.91, ALogP 0.74, HBA 7, HBD 8, PSA 266.98, QED 0.03
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)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: HUTPSBBWKRQBOF-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1402.29
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)O[C@H]3n3c(Br)nc4c(N)ncnc43)O[C@H]2n2c(Br)nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: VQQIHPUFUXAQND-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1242.33
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)CP1(=O)OCCCO1
InChIKey: CIJKARFXFYWWKM-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 675.76, ALogP 4.02, HBA 9, HBD 5, PSA 180.97, QED 0.18
Compound (SMILES): COP(=O)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UXKFRMXMSKVHEO-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 625.74, ALogP 4.3, HBA 7, HBD 5, PSA 163.29, QED 0.18
Compound (SMILES): COP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC
InChIKey: PVADTBGUAWNBMH-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 639.77, ALogP 4.96, HBA 8, HBD 4, PSA 152.29, QED 0.19
Compound (SMILES): COP(=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)OC
InChIKey: DOVBDVGFLOFMTQ-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 663.75, ALogP 3.88, HBA 9, HBD 5, PSA 180.97, QED 0.17
Compound (SMILES): COP(=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)OC
InChIKey: WIPHPCNULLJMBS-LAJGZZDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 657.71, ALogP 3.15, HBA 9, HBD 5, PSA 180.97, QED 0.14
Compound (SMILES): COP(=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)OC
InChIKey: DOVBDVGFLOFMTQ-LAJGZZDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 663.75, ALogP 3.88, HBA 9, HBD 5, PSA 180.97, QED 0.17
Compound (SMILES): COP(=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)OC
InChIKey: VMLZFVUGKIKCRS-QORCZRPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 623.69, ALogP 2.95, HBA 9, HBD 5, PSA 180.97, QED 0.18
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC
InChIKey: BKJQZESEEKMQLP-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 635.7, ALogP 3.1, HBA 9, HBD 5, PSA 180.97, QED 0.16
Compound (SMILES): COP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)OC
InChIKey: FXFRHJXUUMKFPI-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 661.78, ALogP 3.9, HBA 8, HBD 5, PSA 171.74, QED 0.16
Compound (SMILES): CC(C)OP(=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)OC(C)C
InChIKey: QOOPUUQBNPENEC-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 719.86, ALogP 5.43, HBA 9, HBD 5, PSA 180.97, QED 0.13
Compound (SMILES): CCOP(=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)OCC
InChIKey: NRPBAVWIOYZNFJ-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 691.81, ALogP 4.66, HBA 9, HBD 5, PSA 180.97, QED 0.14
Compound (SMILES): COP(=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)OC
InChIKey: WIPHPCNULLJMBS-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 657.71, ALogP 3.15, HBA 9, HBD 5, PSA 180.97, QED 0.14
Compound (SMILES): CCCCOP(=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)OCCCC
InChIKey: DQOYUUUWJMGWRH-CUPIEXAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 747.91, ALogP 6.22, HBA 9, HBD 5, PSA 180.97, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: QQZMWHRPVNRMTA-QAEMXDFFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 945.22, ALogP 3.7, HBA 11, HBD 8, PSA 248.87, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: BSHNYUJPQXDYKJ-NHONLLSNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 884.13, ALogP 4.76, HBA 9, HBD 6, PSA 208.16, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: XFIWUSWMYFHSHD-KHKSBARWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 915.19, ALogP 4.34, HBA 10, HBD 7, PSA 228.64, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: ZEIRAGBDQDJMBJ-ZLIKVXIUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 874.1, ALogP 3.48, HBA 10, HBD 7, PSA 236.84, QED 0.08
Compound (SMILES): CC(C)CCNC(=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)OCCC(C)C)C(C)C)C(C)C
InChIKey: MFCSFBLGHJKUFP-OQWKOXFXSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of pepsin
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 627.87, ALogP 2.87, HBA 7, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
InChIKey: BZWMWBUXAIKSBR-HUKFJOEHSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of pepsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 641.9, ALogP 3.26, HBA 7, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
InChIKey: BZWMWBUXAIKSBR-OGWQUXDTSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of pepsin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 641.9, ALogP 3.26, HBA 7, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): CC(C)CCNCC[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: WLIIIXJGJDXNEA-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 654.9, ALogP 4.41, HBA 7, HBD 6, PSA 157.47, QED 0.13
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: IKAWNXSCDNJDJY-PSWCNGLWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human kidney renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 636.83, ALogP 0.26, HBA 9, HBD 9, PSA 214.47, QED 0.1
Compound (SMILES): CC(C)CCNC[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: PACVOWSOSKLHLK-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 640.87, ALogP 4.02, HBA 7, HBD 6, PSA 157.47, QED 0.14
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: IKAWNXSCDNJDJY-WXMZZAACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human kidney renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.83, ALogP 0.26, HBA 9, HBD 9, PSA 214.47, QED 0.1
Compound (SMILES): CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FTSSMGDVBFEXGE-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 694.92, ALogP 4.4, HBA 8, HBD 5, PSA 171.64, QED 0.15
Compound (SMILES): O=C1N=C(Nc2cccc(C(F)(F)F)c2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: IBJFGVYDLOGAQY-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.34, ALogP 0.59, HBA 8, HBD 3, PSA 119.11, QED 0.67