lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=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: VBDHBWCUISGKHP-RQHQCWBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of compound was measured on Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on COS-7 (monkey kidney) cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 1601.97
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: NFSBAHFQWLMCIE-LLJLJFOGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 488.59, ALogP 0.76, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=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: PHLGOCGKJRRHBR-LMVWZCQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1662.02
Compound (SMILES): CC[C@](NC(=O)C(F)(F)F)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JENYGWQXHGTKSF-CKJXQJPGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 498.51, ALogP 0.31, HBA 5, HBD 4, PSA 159.98, QED 0.15
Compound (SMILES): C[C@](NC(=O)C(F)(F)F)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: UIIYOBHYKYXEHD-AUSJPIAWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 484.48, ALogP -0.08, HBA 5, HBD 4, PSA 159.98, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChIKey: YDZKAPODFAOHFP-ADHGMGHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-ISBRNDMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa from guinea pig brain homogenates, using [3H]U-69593 as radioligand.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-PFDCGNQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa from guinea pig brain homogenates, using [3H]U-69593 as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of compound was measured on Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on COS-7 (monkey kidney) cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1573.91
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of compound was measured on Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on COS-7 (monkey kidney) cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1590.94
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 against Melanocortin 1 receptor transfected into L-cells was determined by concentration of peptide for 50% maximal cAMP generation
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 984.13, ALogP -2.28, HBA 13, HBD 13, PSA 394.85, QED 0.02
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells co-transfected with GScAMP22F assessed as increase in cAMP level by split luciferase cAMP sensor dynamic assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
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: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity for the anti-oxytocic activity with out Mg2+.
Measurement: Kd = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1136.41
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 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-YWNCIPKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 2509 nM (pChEMBL 5.599999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 1282 nM (pChEMBL 5.889999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 3396 nM (pChEMBL 5.46999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 4324 nM (pChEMBL 5.360000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 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]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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 2844 nM (pChEMBL 5.550000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 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): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)CC[C@@H]1C(C)(C)C
InChIKey: RSJSSGMHBRBBPN-KJHJJVNRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for opioid receptor type, human Opioid receptor delta 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1006.69
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OALXEKVAMXBUSX-NGAYJJOGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1090.34
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DESSEGDLRYOPTJ-LWXVJZBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration required against biological activity of mu opioid receptor from guinea pig ileum (GPI)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 909.01, ALogP -1.62, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GLZFVTVMXOQFMT-ATTIMZMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration required against biological activity of mu opioid receptor from guinea pig ileum (GPI)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1009.13
Compound (SMILES): CNc1ccc(C(C(C)C)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: OCRLCDWARWMSOX-YHCHFURVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1356.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WNXUROSSCSHIHM-ZNDBXVQGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1106.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@@H](C(=O)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XZKUZAYGGPSGDH-WCYOPANNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1122.34
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XBOROKFRDNQVOY-ATTIMZMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration required against biological activity of mu opioid receptor from guinea pig ileum (GPI)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1009.13
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GCVFQGNOWGFECF-UWPALRQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration required against biological activity of mu opioid receptor from guinea pig ileum (GPI)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1088.91
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
InChIKey: LBULAXFRDMUFHP-SAUILYIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration required against biological activity of mu opioid receptor from guinea pig ileum (GPI)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 937.07, ALogP -0.5, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)c1ccccc1
InChIKey: LBULAXFRDMUFHP-DYFNZJEASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration required against biological activity of mu opioid receptor from guinea pig ileum (GPI)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 937.07, ALogP -0.5, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WNXUROSSCSHIHM-QSYCSJNNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1106.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-NABSFZLASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1120.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-OUXYOPTFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1120.36
Compound (SMILES): CC(=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@@]1(C(N)=O)CCc2ccccc2C1
InChIKey: FKKJYDBNNXYKOI-JPWDMULGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 672.79, ALogP -0.75, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=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)C(N)=O
InChIKey: QSPZOBJUSPJZKO-KQLYMOGASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 570.66, ALogP -2.29, HBA 7, HBD 8, PSA 252.57, QED 0.06
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KWGMXBJZDBBUHD-QJUOVVKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Evaluation for the binding affinity by competitive inhibition of [3H]- p-chloro DPDPE binding
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 677.85, ALogP -0.3, HBA 11, HBD 9, PSA 223.34, QED 0.13
Compound (SMILES): CCCC(=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)NCC(N)=O
InChIKey: PNCQNBJJCIFSQE-SNSGHMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 820.96, ALogP 0.47, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: MWOCTFMMKHRPCY-JVVMDBNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 839.79, ALogP 0.62, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: DIBZJUBMWDEKHO-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 820.96, ALogP 0.47, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: HJERLDHULRYYBI-KBSIUYBGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin type B receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 674.8, ALogP 2.38, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: BDKLOKRNGDIZTO-JCLAXVLHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin type B receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: IGRWACKWFPEOGV-ZIZQKJAQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin type B receptor expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 646.75, ALogP 1.6, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AHYVYZHXKWRAHL-MIIQGXDZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor
Measurement: Kd = 8545 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1044.23
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N1CC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1.Cl
InChIKey: PXTLNZNWIPLTLE-OCIDDWSYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.6, ALogP 1.86, HBA 6, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: HEEVAXACNMUXSY-OUUFHOCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1337.6
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)CCCNC(N)=O
InChIKey: SLXZORFWQCQUER-ULQDDVLXSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 427.55, ALogP 0.2, HBA 5, HBD 5, PSA 159.49, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: PXSWHKUWTQYRPP-ACRUOGEOSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.63, ALogP 1.21, HBA 6, HBD 5, PSA 178, QED 0.1
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXRPCYASTSTGKR-LVJKDFONSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1489.58
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](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(=O)ON
InChIKey: UKMQKNTZNHDSPD-BJHTYDBZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1588.84
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZPYMRXNXCMOBIW-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of opioid receptor mu using isolated guinea pig ileum
Measurement: IC50 = 0.924 nM (pChEMBL 9.029999732971191)
Descriptors: MW 585.71, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BZLYBGIVFPHHKD-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of opioid receptor mu using isolated guinea pig ileum
Measurement: IC50 = 0.623 nM (pChEMBL 9.210000038146973)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CLVKKUURJFCWPP-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of opioid receptor mu using isolated guinea pig ileum
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 627.79, ALogP 2.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cc(O)cc(CC)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRIMHILSJHZLCF-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of opioid receptor mu using isolated guinea pig ileum
Measurement: IC50 = 0.903 nM (pChEMBL 9.039999961853027)
Descriptors: MW 627.79, ALogP 2.32, HBA 6, HBD 5, PSA 167.85, QED 0.18
Compound (SMILES): CC(C)c1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HYGLBIKRQLUOBU-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of opioid receptor mu using isolated guinea pig ileum
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 655.84, ALogP 3.44, HBA 6, HBD 5, PSA 167.85, QED 0.18
Compound (SMILES): Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BDMYIPNSEIOOMG-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of opioid receptor mu using isolated guinea pig ileum
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)cc1O
InChIKey: JKBSAZRICCYEQM-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of opioid receptor mu using isolated guinea pig ileum
Measurement: IC50 = 0.261 nM (pChEMBL 9.579999923706055)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CCCCC[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)C(CNCCN)CNCCN)C(C)C)C(N)=O
InChIKey: KQHZZRQJOXXKSD-ASECSDFGSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Inhibition of bombesin subtype 3 receptor expressed in human lung carcinoids
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1838.16
Compound (SMILES): CSCCC[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)C(CNCCN)CNCCN)C(C)C)C(N)=O
InChIKey: WPAOEAXJLCSDBY-LVMHIBDPSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Inhibition of bombesin subtype 3 receptor expressed in human lung carcinoids
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1856.2
Compound (SMILES): CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-IXWQIEAGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was evaluated for inhibitory activity against cholesteryl ester transfer protein, reported from sponge
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: RVJBUCMHUAHGDW-GOWSVVPHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.83, ALogP 1.91, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: GTBJOPZBMTXXNS-TVXYOILYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 655.8, ALogP 0.9, HBA 9, HBD 4, PSA 188.79, QED 0.21
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: JNDNFSGZRXGNJK-DWCTXBLLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.83, ALogP 1.91, HBA 8, HBD 4, PSA 179.56, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JWEUAXYYHBPUQY-GXCCDKSUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human histone deacetylase 6 prepared from 293T cells
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 610.67, ALogP 2.82, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: IUIMYSRITOISQV-GXCCDKSUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human histone deacetylase 8 prepared from 293T cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 660.68, ALogP 3.46, HBA 6, HBD 3, PSA 133.91, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZCQUKODSCJWNBV-GXCCDKSUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human histone deacetylase 6 prepared from 293T cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 642.74, ALogP 2.78, HBA 7, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIKey: NJUHOYLCAHNNLJ-QODFHFCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with XIAP
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 468.64, ALogP 2.84, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RONKRRXMFUNAJI-CCIJQOLZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human full length GST-tagged MDMX expressed in Escherichia coli TG1 after 15 mins by ELISA
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1476.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: MOMRLMDRIJFWPM-QWZZPYHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2; Range is 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2145.47
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1)C(C)=O
InChIKey: XHXXRGNDLSBLRA-KVBYWJEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: GXNHRQFWJSPUDE-QGBCWPEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: BKCCPXJADVBUPG-ZPGRZCPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 904.09, ALogP -1.65, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: PZILMBPLSJGOIU-MYOMABOUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 918.11, ALogP -1.17, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XTEXKANGLALXRB-UAUAYLGKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory potency on plasma renin obtained from mongrel dogs
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1169.4
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N1C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]1CC(=O)O
InChIKey: ULUABNVCTYCFOE-XMFIOMENSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1025.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: AACGSANRMWSOFJ-VOSVLFMFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory potency on plasma renin obtained from hypertensive humans
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1181.41
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: UQOQHLQANAMPHV-PEVIHVDQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-3 receptor expressed on CHO cells
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1211.4
Compound (SMILES): CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2c3ccccc3CN2C1=O
InChIKey: RNVAISTWGZQBIP-CUUVXNAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 961.14, ALogP 0.88, HBA 9, HBD 10, PSA 318.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: FPKKOJOGVASCPV-ODXRWUIZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1708.01
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TWBRLXCGQXCXSU-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1696.01
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LTYROZHCAWVGIV-IGPFWFIDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1710.03
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OWXAFDOATMPIJT-ITDOKHEHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1724.06
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WOXOMROGQFUOGC-PYZAKKTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 836.94, ALogP 1.28, HBA 10, HBD 9, PSA 274.71, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)O
InChIKey: CQWPAUCCWVZJGU-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor assessed as inhibition of deltorphin-2-induced contraction of mouse vas deferens
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.49, ALogP 1.03, HBA 5, HBD 4, PSA 132.96, QED 0.55