lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIKey: KNAKAHITNHOATQ-IHRRRGAJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.48, ALogP 2.18, HBA 4, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PTSYWCRMWFGUAU-GPSGTAMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity of compound was measured on Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on COS-7 (monkey kidney) cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1573.91
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WXVQNFOMPPUFDV-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 662.74, ALogP 1.77, HBA 7, HBD 6, PSA 213.02, QED 0.16
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: TZCUXJXFGWPMBF-IWHKUTHRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1204.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O
InChIKey: WRWNSMAXKRRZGB-PQTSBPMESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1202.63
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O
InChIKey: ZSNYYEIGOZADKA-ZKBJLZNZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1188.61
Compound (SMILES): CCC(O)[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C)[C@@H](C)CC
InChIKey: ZIVRSWJPPHKZJC-HJCHEEGASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its inhibitory activity against human beta-Secretase (BACE)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1668.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MVPSEFZFBNTCMV-GKRIIVFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity of compound was measured on Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on COS-7 (monkey kidney) cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1590.94
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: BLMLZBKYIWXVKE-QZPPPIOUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1607.32
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MKUBGOCZXHXJHS-YAYFWMKNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1631.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)c1c[nH]c2ccccc12
InChIKey: YXZYBCMNOYDDTL-TWLZWWIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for the effect of Melanocortin 1 receptor in the frog skin.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1056.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)O
InChIKey: YKBYJLKWQNNODE-BZGHAVQWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 984.13, ALogP -2.28, HBA 13, HBD 13, PSA 394.85, QED 0.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IAAMNKXTRURGAJ-DJWHVNDNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 3746.42
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: SRCHBIXIBMIVSC-GBTIEAQYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 3728.4
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BBNGUKKQYPAMTB-AASFPDATSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 4767.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IQJNGBXKROFQRM-FUSSUSNNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 4069.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NC1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BGFHNAZIBICPLD-IXILWOCFSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47866
Assay: Compound was evaluated for affinity towards Corticotropin releasing factor receptor 2 expressing tissues such as Choroid plexus, blood vessels
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 4043.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: XGXIHZDUWWOBMJ-IFXIEYSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 4001.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: DLYOXDFSVAZOAB-NZQSHAOESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 4043.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: XYEPNPGTZSWAFN-POEIHVIISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 4084.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YGNGEGCKRCSDIV-WSEXGSIRSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 4102.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: APZAZPSNIYTXRX-XJYAKNQHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 4061.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: UPVFHCQGPPALAB-PTAQRJIMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 4102.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)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)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WBNJZEUGPLZJAS-OAJDJQDRSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3962.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)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)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: HBBPLUNKEXJZQZ-VQJIVBRISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 3636.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ZXQWGXPBQWFYKG-LYAZHJQSSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 4043.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: KBXXQHLYNYCQAE-OJVJHBBJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 4086.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCC(=O)NNC(=O)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BXTRKRJIYZENAK-DKUWVERCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 4156.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BGFHNAZIBICPLD-OZCQEJGKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 4043.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ULORBRZRLVUXSS-AKAVKFAJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 4145.86
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1c1nc2ccccc2c(=O)o1)C(N)=O
InChIKey: VSBUFMMQEDKIMI-CABZTGNLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 330.34, ALogP 0.15, HBA 6, HBD 2, PSA 118.53, QED 0.82
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIKey: OUPZNRHIRJACFI-KEOOTSPTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 663.82, ALogP -1.87, HBA 9, HBD 9, PSA 279.37, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: DGOSXPMLHQFJNM-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP -1.19, HBA 6, HBD 5, PSA 170.93, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: GSECRIQNUWHRKM-VKYCMGGFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1562.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-KQWISETMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells co-transfected with GScAMP22F assessed as increase in cAMP level by split luciferase cAMP sensor dynamic assay
Measurement: EC50 = 0.1622 nM (pChEMBL 9.789999961853027)
Descriptors: MW 1601.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ARYIUPJTXJSVAP-NYKBICRUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1586.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: LJKCKOVLKSSRAB-GPKPZTAXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1525.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: AMDDROJLTSPHMK-NKFGBWFHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1612.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZTSQVRSYAGAZPG-MBXNTMTISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1561.82
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SDFJYGJKEXYVCG-ZZTMPEIHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1136.41
Compound (SMILES): NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RPLPVCQTWNDCKX-XJZSZEIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 748.84, ALogP 1.12, HBA 8, HBD 7, PSA 234.25, QED 0.09
Compound (SMILES): NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: OUIZDFPUFXZLOM-ISWDJSIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 748.84, ALogP 1.12, HBA 8, HBD 7, PSA 234.25, QED 0.09
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: OUIZDFPUFXZLOM-ZZTWKDBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 748.84, ALogP 1.12, HBA 8, HBD 7, PSA 234.25, QED 0.09
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RPLPVCQTWNDCKX-ZZTWKDBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 748.84, ALogP 1.12, HBA 8, HBD 7, PSA 234.25, QED 0.09
Compound (SMILES): CC(=O)C(N)CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: JJVQGNOIGJLQBN-WSWWURNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 657.77, ALogP 1.6, HBA 8, HBD 6, PSA 205.15, QED 0.14
Compound (SMILES): NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: JFCDITLSBAVWDR-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 615.69, ALogP 0.78, HBA 7, HBD 6, PSA 205.15, QED 0.16
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CSSCRWJPUKKJFE-XYPUQJIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 762.86, ALogP 1.51, HBA 8, HBD 7, PSA 234.25, QED 0.08
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NUGMDXLERDNCRM-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 615.69, ALogP 0.78, HBA 7, HBD 6, PSA 205.15, QED 0.16
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: JFCDITLSBAVWDR-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 615.69, ALogP 0.78, HBA 7, HBD 6, PSA 205.15, QED 0.16
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AHIVOEZAMQCBPM-XYPUQJIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 762.86, ALogP 1.51, HBA 8, HBD 7, PSA 234.25, QED 0.08
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AHIVOEZAMQCBPM-YNOSRJHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 762.86, ALogP 1.51, HBA 8, HBD 7, PSA 234.25, QED 0.08
Compound (SMILES): NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MHVVPKVBUITOOS-XUJYPJAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 601.66, ALogP 0.39, HBA 7, HBD 6, PSA 205.15, QED 0.17
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CYRLXVNHNUAGKL-FWEHEUNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 601.66, ALogP 0.39, HBA 7, HBD 6, PSA 205.15, QED 0.17
Compound (SMILES): CC(=O)C(N)CCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: JJVQGNOIGJLQBN-USFOTKPRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 657.77, ALogP 1.6, HBA 8, HBD 6, PSA 205.15, QED 0.14
Compound (SMILES): NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CSSCRWJPUKKJFE-YNOSRJHOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 762.86, ALogP 1.51, HBA 8, HBD 7, PSA 234.25, QED 0.08
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MHVVPKVBUITOOS-FWEHEUNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 601.66, ALogP 0.39, HBA 7, HBD 6, PSA 205.15, QED 0.17
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NUGMDXLERDNCRM-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.69, ALogP 0.78, HBA 7, HBD 6, PSA 205.15, QED 0.16
Compound (SMILES): NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CYRLXVNHNUAGKL-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 601.66, ALogP 0.39, HBA 7, HBD 6, PSA 205.15, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: BCSAECULXJTTAB-XSCGHZEOSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory concentration determined against Histone deacetylase from Eimeria tenella
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 639.79, ALogP 2.04, HBA 8, HBD 4, PSA 159.07, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: VXHZOOMBKKPXQS-VRFIERSRSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory concentration determined against Histone deacetylase from Eimeria tenella
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 611.74, ALogP 2.17, HBA 7, HBD 4, PSA 159.07, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)OC)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: MGSMSINQVPOBFG-RCIPKSMKSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory concentration determined against Histone deacetylase from Eimeria tenella
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 625.77, ALogP 2.26, HBA 8, HBD 3, PSA 148.07, QED 0.26
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIKey: HIDQQSHYLDQCFA-MUYYHFLGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1090.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: CHYLWOLPEHCRFO-JMRPXOIXSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory concentration determined against Histone deacetylase from Eimeria tenella
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 637.78, ALogP 2.06, HBA 8, HBD 3, PSA 151.37, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: HVAMCPMMTPHGBZ-VRFIERSRSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory concentration determined against Histone deacetylase from Eimeria tenella
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 626.75, ALogP 1.59, HBA 8, HBD 5, PSA 171.1, QED 0.14
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OWGXIRLGXGMAHA-YIBKTFNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OWGXIRLGXGMAHA-YWNCIPKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OWGXIRLGXGMAHA-JNSKMMGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XYLFUNIJCNHESI-YIBKTFNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHXYNKYCJVHHFO-YIBKTFNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHYMFNMJTKMYQF-ACRHKWHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 3.32, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AEWCNAURTILZJX-JNSKMMGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 3.32, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XYLFUNIJCNHESI-ACRHKWHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHXYNKYCJVHHFO-ACRHKWHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OWGXIRLGXGMAHA-ACRHKWHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHYMFNMJTKMYQF-JNSKMMGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 3.32, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XYLFUNIJCNHESI-YWNCIPKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XYLFUNIJCNHESI-JNSKMMGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 647.78, ALogP 2.72, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AEWCNAURTILZJX-YIBKTFNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 648.76, ALogP 3.32, HBA 6, HBD 5, PSA 162.06, QED 0.16