lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IOIFTHHBKWXARJ-QBCIHCDDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1500.81
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: SDCUSWPPZCMQOD-LIRVCHIBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 737.97, ALogP 1.43, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYMKJUIWSQVJBP-BBACVFHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at neurokinin-1 (NK-1) receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 752.92, ALogP 1.52, HBA 7, HBD 8, PSA 230.4, QED 0.06
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XRKPJIVKYTXZGH-CIHBEKIGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1232.4
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XRKPJIVKYTXZGH-VNBGXTEXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1232.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS2=CCc3ccccc32)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GLQUJDMFPFAZMJ-NOAAHOMQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1234.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)C2Cc3ccccc3C2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)C2Cc3ccccc3C2)NC1=O
InChIKey: FAMQXQOPQVDHKC-CLWHMPLQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1052.34
Compound (SMILES): CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XHRQRPAREJIIQE-HZXLWUIWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1263.63
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: MRMBHOZOMKXPQM-FYKKICHLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1248.01
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1
InChIKey: DJKCPKPJLASOTQ-WOOCHGRWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1266.63
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: PZXAKWRJMIYVNT-FYKKICHLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1231.56
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: PZXAKWRJMIYVNT-YHPGVGJZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1231.56
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: YDBVZFDDDJWMDK-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 469.5, ALogP 2.7, HBA 4, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: BSNLUGBXMJKYIZ-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.5, ALogP 2.41, HBA 5, HBD 3, PSA 115.81, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: UYZXINSUZYMOKA-SRVKXCTJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.4, ALogP 1.95, HBA 4, HBD 2, PSA 95.58, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1C
InChIKey: MCHKHUNESRIYCD-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 497.56, ALogP 3.32, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: MEZUSOWGGDBTTI-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 484.52, ALogP 3.1, HBA 4, HBD 3, PSA 107.61, QED 0.53
Compound (SMILES): CCCN(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)=O
InChIKey: VCHZQMARTJNBML-WDSOQIARSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.57, ALogP 1.65, HBA 5, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: FMOWSEKFCPOFEZ-IHRRRGAJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.43, ALogP 1.41, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: PTRRHXKYMLIXCK-SRVKXCTJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.42, ALogP 0.48, HBA 5, HBD 3, PSA 132.88, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: PSQRFGGDNOJQCN-WBAXXEDZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.5, ALogP 2.12, HBA 6, HBD 4, PSA 136.04, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: OCHFAWGHABHHRI-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 503.49, ALogP 3.2, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: UTZMZAUKIWXFRK-SRVKXCTJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.46, ALogP 1.71, HBA 5, HBD 2, PSA 112.65, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: QXGARSOCVVMJQH-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 487.49, ALogP 2.84, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: ARQVSCNROQWZDA-ULQDDVLXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 470.49, ALogP 2.1, HBA 5, HBD 2, PSA 108.47, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: MCPMMRQMCVBHTC-KKUMJFAQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.47, ALogP 1.43, HBA 5, HBD 3, PSA 124.26, QED 0.54
Compound (SMILES): CC(=O)N(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)Cc1ccccc1
InChIKey: DEVCHMQSZIWMRK-PMVMPFDFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 554.61, ALogP 2.44, HBA 5, HBD 2, PSA 115.89, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: NHKRTKXHFNNNPO-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.51, ALogP 3.24, HBA 4, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: RJJJWECXYYJBDY-ULQDDVLXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.49, ALogP 2.1, HBA 5, HBD 2, PSA 108.47, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: WKVVPOGWDPBMKS-ULQDDVLXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 470.49, ALogP 2.1, HBA 5, HBD 2, PSA 108.47, QED 0.61
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: DRRZOHRPEXLSPD-UHMPCPRASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Effective concentration for antagonistic activity by inhibition of T-tropic strain of HIV-1 through its specific binding to a chemokine receptor
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 2023.44
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: LPVMQSNXTREYEL-ACFTWUOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 2052.44
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: WEGMFLXWTRRTCT-UHMPCPRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 2025.41
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: JBMWIJDWOSTPEN-ACFTWUOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 2052.44
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: NBCWDEZSYGUHSL-GFIORFOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2053.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: FZHRJVXERYVRSK-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.56, ALogP 2.25, HBA 5, HBD 2, PSA 112.65, QED 0.53
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: WJNCVOLBAKWJCB-ZCCUMRHQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 2023.44
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: DAPVWBRHBTWYGS-GFIORFOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2052.44
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: QHKPGQBESCQSEQ-ZCCUMRHQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 2024.42
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: CIBXWOGOGJBIQK-UHMPCPRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 2025.41
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: VZVSUSHHLMPTMM-GFIORFOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2053.42
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: KMHAUBXUCDXSDI-ZCCUMRHQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2022.45
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: URVNUQZMJHWSOO-ZCCUMRHQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 2024.42
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: PDFUFRMIMYGZRP-UHMPCPRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 2025.41
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: IUJHSRQXKMWHKL-ACFTWUOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 2051.45
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JSIPFRDOHITRQJ-UHMPCPRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2024.42
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: KSWXKTOCMKKJIE-ZCCUMRHQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2024.42
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: NAMJEHVCWCYFRW-ACFTWUOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 2052.44
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCNC(N)=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: KVJXCWNXQDPROG-GFIORFOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 2053.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PAYBLKYPEZHEQC-WOSAKMDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]enkephalin) binding to mu sites in rat brain homogenates.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1474.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RLPFKKCEQVABBW-WGCJGFSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]enkephalin) binding to mu sites in rat brain homogenates.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1435.7
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: POVHMTSKZXKOCN-NUUXYWTLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.58, ALogP 3.58, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CC(C)[C@H](N)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: VQWAJWSTRTYSGL-QXRZNBQRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.46, ALogP 2.01, HBA 4, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZGEZENMQCHYYOS-JRAGJKLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]enkephalin) binding to mu sites in rat brain homogenates.
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1564.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MAGOLJWDWUGTHL-HPRGOQFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]enkephalin) binding to mu sites in rat brain homogenates.
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1603.9
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: HOHGNWXRMOTGET-IMJQSTHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]enkephalin) binding to mu sites in rat brain homogenates.
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1508.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCSSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DRNGOLHFSFKHPA-WOHZJSJJSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: pA2 value for Angiotensin II receptor
Measurement: Kd = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 988.21, ALogP -1.62, HBA 14, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)[C@@H](C)O
InChIKey: NAKNMTJJLVXSNX-OECLVYRPSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 679.86, ALogP 0.92, HBA 8, HBD 6, PSA 205.68, QED 0.15
Compound (SMILES): CCCNC(=O)[C@H](CN)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
InChIKey: JYGQMBYCHDIONZ-WFXSOMABSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 719.92, ALogP 1.04, HBA 8, HBD 6, PSA 220.34, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: JSLHLNVBLWDMSU-OPTWNZHXSA-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 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 591.75, ALogP 1.55, HBA 6, HBD 4, PSA 179.21, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CCC1CCCCC1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JXMAVBNVCNTIDU-KNOMIANTSA-N
Target: Tumor necrosis factor receptor superfamily member 10A (SINGLE PROTEIN), Homo sapiens
UniProt: O00220
Assay: Compound was tested for its ability to compete for binding to DR4 using ELISA assay.
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 790.06, ALogP 2.42, HBA 8, HBD 6, PSA 220.34, QED 0.11
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)[C@@H](C)O
InChIKey: MMAOGPYTNOSJNA-OLWNUNNSSA-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 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 751.05, ALogP 2.74, HBA 8, HBD 5, PSA 177.25, QED 0.14
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)C[C@H](C)C1CCCCC1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCC)[C@@H](C)O
InChIKey: QAYVHPIPEZWKFC-OLWNUNNSSA-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 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 714.95, ALogP 2.01, HBA 7, HBD 5, PSA 177.25, QED 0.15
Compound (SMILES): CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC1CCCCC1)[C@@H](C)O
InChIKey: DSAPIWZDZZYGAQ-UCJWBXDVSA-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 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 786.97, ALogP 1.16, HBA 9, HBD 7, PSA 243.23, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCC(C)C)[C@@H](C)O
InChIKey: SCFXEWFKXGVTDE-BGWHZYJYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 785.04, ALogP 2.87, HBA 8, HBD 6, PSA 205.93, QED 0.12
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)c1ccccc1)[C@@H](C)O
InChIKey: KYLSUQKYTGPUJA-YLISQPTESA-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 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 768.95, ALogP 2.17, HBA 8, HBD 6, PSA 214.55, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ROUAKXRZOZSRIH-STBKEEHMSA-N
Target: Tumor necrosis factor receptor superfamily member 10A (SINGLE PROTEIN), Homo sapiens
UniProt: O00220
Assay: Compound was tested for its ability to compete for binding to DR4 using ELISA assay.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 692.85, ALogP 0.42, HBA 8, HBD 6, PSA 228.54, QED 0.14
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@@H](C)O)[C@@H](C)O
InChIKey: SQZHOYYHYFBEBT-OTLUFUGZSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 736.91, ALogP 0.18, HBA 9, HBD 7, PSA 234.78, QED 0.11
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)C1CCCCC1)[C@@H](C)O
InChIKey: DXNHPXGCZQZQLH-YLISQPTESA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 775, ALogP 2.38, 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]1CCCCN1C(=O)[C@H](CCCCN)NC(=O)CCC(CCC)C1CCCCC1)[C@@H](C)O
InChIKey: FKFMFLVPHCYIOV-BHUYHZCJSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 806.06, ALogP 2.1, HBA 9, HBD 7, PSA 240.57, QED 0.07
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](CCCCN)NC(=O)CCC1CCCCCC1)[C@@H](C)O
InChIKey: YHAYLUYRELJLFV-ACOBICHISA-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 763.98, ALogP 1.07, HBA 9, HBD 7, PSA 240.57, QED 0.07
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](CCCCN)NC(=O)C[C@@H](C)C1CCCCC1)[C@@H](C)O
InChIKey: OQVZHXKPUFQFGF-VQCDWEFOSA-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 = 162 nM (pChEMBL 6.789999961853027)
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)CCC1CCCCC1)C(C)C)[C@@H](C)O
InChIKey: ZUDPMLAPPADHPO-FKZYMROUSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 720.91, ALogP 1.21, HBA 8, HBD 6, PSA 214.55, QED 0.13
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CNC1CCCCC1)C(C)C)[C@@H](C)O
InChIKey: LPYJYOFPDQHAAH-NZAUFOHTSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 738.01, ALogP 1.05, HBA 9, HBD 6, PSA 189.28, QED 0.12
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](CCCCN)NC(=O)CCC1CC2CCC1C2)[C@@H](C)O
InChIKey: UAPFLLGQKYJPPE-WWHAOQAWSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 761.96, ALogP 0.54, HBA 9, HBD 7, PSA 240.57, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: RMRDWWFGHSBDRE-FHWLQOOXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.55, ALogP -0.39, HBA 5, HBD 5, PSA 168.77, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIKey: JPIMLZCWAAGDGU-ACRUOGEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 1.08, HBA 5, HBD 4, PSA 130.39, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ZXRMYKJEEMKDBR-IHPCNDPISA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 476.58, ALogP -0.29, HBA 6, HBD 6, PSA 189, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIKey: OTTJZKCAGFGFNW-ULQDDVLXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.52, ALogP 0.49, HBA 5, HBD 4, PSA 130.39, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: FVYMUBVDOSCORG-HJWJTTGWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.56, ALogP -0.19, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: CRVFSZJBXPGLOQ-HJWJTTGWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 426.56, ALogP -0.19, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIKey: CRUTXKSXIUCGGL-DKIMLUQUSA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 398.55, ALogP 0.88, HBA 5, HBD 4, PSA 130.39, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIKey: GRTWEYRCFAVSEC-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.52, ALogP 0.49, HBA 5, HBD 4, PSA 130.39, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIKey: AFXXHYCYAQRFSK-BZSNNMDCSA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.55, ALogP 0.88, HBA 5, HBD 4, PSA 130.39, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIKey: DTEFBPAMWVQCIX-ACRUOGEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.57, ALogP 1.08, HBA 5, HBD 4, PSA 130.39, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JTGHAZICFSZUOB-UFYCRDLUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 460.58, ALogP 0, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ZBVOKNNZQMOXNA-UFYCRDLUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.58, ALogP 0, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: SEQYPUIPGIGBNQ-JYJNAYRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.54, ALogP -0.58, HBA 5, HBD 5, PSA 168.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: VTOGQBLCPOHMEG-JYJNAYRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 412.54, ALogP -0.58, HBA 5, HBD 5, PSA 168.77, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: WBCDJYUJONNYJF-IHPCNDPISA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.58, ALogP -0.29, HBA 6, HBD 6, PSA 189, QED 0.09
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)C(N)=O
InChIKey: BPMVSUXWIMGXRV-PWABJMAXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 2031.25
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: WNKJOCMHOMPDLL-SFHOPJBWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1658.89
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: MYQZUJNXYUDBBH-LDYASBLLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1457.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@@H]5C(=O)N[C@@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)c-4nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O
InChIKey: QHPKJAQOHMCSLA-IAEPZHFASA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of GST-Grb2 Tyrosine kinase SH2 domain binding to [3H]labeled-phosphopeptide (Ac-SpYVNK-NH-C(O)-CH2CH2H3)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1269.46
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)C(N)=O
InChIKey: BCXYJDBNNXOKNR-BKOCMMFTSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1443.65
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)C(N)=O
InChIKey: RRJOJWFFISXOQC-WOWNAIDISA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1443.65
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: BVGMKIXJDPCNQI-GPEMHLATSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1329.53