lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: PIHBUAVCWXDWIB-GGSQWDIVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1539.6
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: RBZTXCPXQHRLIB-COPXCHQZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1520.77
Compound (SMILES): COc1ccc(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](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: QVQOGNOOAMQKCE-ZTYVOHGWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human recombinant arginine vasopressin receptor 1a expressed in CHO cells
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1151.38
Compound (SMILES): Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: REJKAHIXNQDWPR-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding assay evaluated using DAMGO radioligand in CHO cells transfected with rat Opioid receptor mu 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.75, ALogP 2.34, HBA 7, HBD 6, PSA 188.08, QED 0.13
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-YVTRKGAJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1136.41
Compound (SMILES): CC[C@H](C)N(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DQLLOQVZPQINFG-TYAPOPQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 937.13, ALogP 0.28, HBA 12, HBD 10, PSA 321.13, QED 0.05
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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KEICKFACMXRXAO-QTDVOZQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity against mouse melanocortin-4 receptor (MC4R) using Schild analysis
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1323.48
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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: WVVYEOWCFKCDKB-JBVIJAINSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1310.44
Compound (SMILES): CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-XPYWIHLFSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Effect of inhibitor structure on the slow binding inhibition of Leucine aminopeptidase was determined and Ki* was reported which is obtained by the equation Ki[k4/(k3 + k4)]
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.59, ALogP 0.76, HBA 6, HBD 4, PSA 169.21, QED 0.16
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
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 30 mins by IP1 accumulation assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
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](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: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 = 6.2 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: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
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: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
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: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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 was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1136.41
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like type, human Opioid receptor like 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration required against biological activity of Opioid receptor delta 1 from mouse vas deferens (MVD)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration required against biological activity of Opioid receptor delta 1 from mouse vas deferens (MVD)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human somatostatin receptor type 4 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration required against biological activity of Opioid receptor delta 1 from mouse vas deferens (MVD)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration required against biological activity of Opioid receptor delta 1 from mouse vas deferens (MVD)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration required against biological activity of Opioid receptor delta 1 from mouse vas deferens (MVD)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration required against biological activity of Opioid receptor delta 1 from mouse vas deferens (MVD)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 570.66, ALogP -2.29, HBA 7, HBD 8, PSA 252.57, QED 0.06
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: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
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: Effective concentration for the stimulation of Inositol Phosphate accumulation in CHO cells expressing wild-type Cholecystokinin type B receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
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: Effective concentration for the stimulation of Inositol Phosphate accumulation in CHO cells expressing wild-type Cholecystokinin type B receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1337.6
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of opioid receptor delta using mouse vas deferens
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of opioid receptor delta using mouse vas deferens
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of opioid receptor delta using mouse vas deferens
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of opioid receptor delta using mouse vas deferens
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of opioid receptor delta using mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of opioid receptor delta using mouse vas deferens
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of opioid receptor delta using mouse vas deferens
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
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: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125 I-Tyr4]BB from human gastrin releasing peptide receptor expressed in PC-3 cell membranes
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
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: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125 I-Tyr4]BB from human gastrin releasing peptide receptor expressed in PC-3 cell membranes
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1856.2
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity towards human cathepsin B
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity towards human cathepsin B
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity towards human cathepsin B
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human histone deacetylase 8 prepared from 293T cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZCQUKODSCJWNBV-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 642.74, ALogP 2.78, HBA 7, HBD 3, PSA 133.91, QED 0.3
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4; Range is 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2145.47
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 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 = 158.49 nM (pChEMBL 6.800000190734863)
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 cats
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
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 mongrel dogs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
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: Agonistic activity against human melanocortin receptor (hMC1R) for cAMP accumulation
Measurement: EC50 = 56 nM (pChEMBL 7.25)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY4 receptor in HEK293 cells by inhibition of forskolin-stimulated cAMP synthesis
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY4 receptor in HEK293 cells by inhibition of forskolin-stimulated cAMP synthesis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
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 = 120 nM (pChEMBL 6.920000076293945)
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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1724.06
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: HXKFHHNEFCZKPG-VEKZNEBUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to NK2 receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 955.1, ALogP 0.53, HBA 10, HBD 9, PSA 293.12, QED 0.06
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: TWDTYJMEGITLBP-GEUARITBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1055.25
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BHIQIMLFSJYURU-BEGKBBJWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1001.2
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: IQLBYPCPYGLSQC-OIOIWEDZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1041.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: GDBQVVGENJRXGO-WKZCDKSUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1055.29
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QOZPHXSKYHWXNY-DRODSASKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1015.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: DFDCZNQATCGDRV-IURAFAQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1b expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1077.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: BMAPOAMSOKHHLD-ZNLSIPTCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1069.32
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: IQSWKOJGUWKVIB-KBZSXKIQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1017.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C2CCCCC2)NC1=O
InChIKey: FSSCMUHYLJNXAG-BHFWETOJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1057.31
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: PIBQDSQILSXEKV-BHFWETOJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1051.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCC(C3CCCCC3)CC2)NC(=O)[C@H]2CC3CCCCC3N2C1=O
InChIKey: YDVSNISNWOTEQM-ZAFPHHHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1081.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(Cc3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: VSEDHYYTUINXNF-YGTIJORTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1083.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNNCZVVJJSCZNH-KOLUZXRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1226.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNNCZVVJJSCZNH-WPIMGRBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1226.29
Compound (SMILES): CCCC(=O)N[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2ccccc2C1
InChIKey: JUVJYZGLTWZLKJ-MTOCZNIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 806.97, ALogP 0.91, HBA 7, HBD 9, PSA 268.78, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QHICZDNNQPJVJF-OMHJNMDRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human recombinant kappa opioid receptor expressed in in CHO cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1969.27
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: KFLVOLBPEGAIIK-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 672.83, ALogP 0.51, HBA 9, HBD 7, PSA 222.81, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UIMKLZHPVRXKRP-UBFYEMQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity against Opioid receptor delta 1 binding assay: Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 795.03, ALogP 3.39, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: PDLFIYNGGUUVLF-PZYJALBSSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease after 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 634.7, ALogP 3.83, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: HDQKHLOQDCJGIV-HHXUSTKESA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of rat NMDA NR2D receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3100.42
Compound (SMILES): CC(=O)O.CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-IHBHCIFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(=O)O.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CQOMFFDBVNJVDP-KBUZRCILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 568.68, ALogP -0.37, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CC(=O)O.CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IFHVUYVHQNPMQV-DKVOZMMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 582.7, ALogP 0.02, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JRRHGFZKNYEKNL-DNTHEOLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 596.73, ALogP 0.41, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: NGEIZKGBTUEZOD-JDCPXUKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 495.58, ALogP -0.11, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC1=O
InChIKey: RZBOVQWKMHOZQH-DNTHEOLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 594.71, ALogP 0.03, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC1=O
InChIKey: CGBYGRYIQKCHJH-LYHZXGHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to Opioid receptor mu 1 in rat brain homogenate
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 566.66, ALogP -0.75, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC1=O
InChIKey: JMWZXXPNZPKFJU-KSAVMQLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 580.69, ALogP -0.36, HBA 7, HBD 7, PSA 191.75, QED 0.22