lovingscience/chembl-v37-raw-activities huggingface dataset:
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-VHLUBNKBSA-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 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: JHEHTMMTILCKIS-PLIIALOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 873.07, ALogP 0, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CC(=O)O.CCCC[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: LGUZJRJHWIIKHM-VHLUBNKBSA-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 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 610.76, ALogP 0.8, HBA 7, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: IYZWTOVPKFCKCW-CUKNGYHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 831.03, ALogP -0.87, HBA 12, HBD 10, PSA 284.17, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PWZZAHNMTFDCLS-YCISHLJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 953.16, ALogP 0.48, HBA 13, HBD 11, PSA 329.92, QED 0.08
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: COQNAUDJZKBTMO-OLKWYUCKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of radiolabeled NPC 567 from human bradykinin B2 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1363.59
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SLRIOOLBTDCCPO-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor was determined in rat brain using [3H]CTOP as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 890.82, ALogP 1.67, HBA 10, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LLSAWIGHKLJTIU-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor was determined in rat brain using [3H]CTOP as radioligand
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 843.82, ALogP 1.82, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZZJQYPCWCUPXMY-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor was determined in rat brain using [3H]CTOP as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 782.92, ALogP 1.2, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XXAWIFPTSDMCQN-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor was determined in rat brain using [3H]CTOP as radioligand
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 799.37, ALogP 1.71, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JMRAKKZUPDWVTJ-FKEBYFGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor was determined in rat brain using [3H]CTOP as radioligand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: UWLIKQFWZOPOAX-KLROISQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1365.61
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
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-ZROJVYTPSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 677.85, ALogP -0.3, HBA 11, HBD 9, PSA 223.34, QED 0.13
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-QCIOSCQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluation for the binding affinity by competitive inhibition of [3H]- CTOP binding
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-HNRDJRCMSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-AMGAHSPLSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-JQSHXNIYSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JANXNGXRGZTCLF-YENKVUBUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 841.88, ALogP -2.84, HBA 12, HBD 11, PSA 338.79, QED 0.03
Compound (SMILES): CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: FGSNBBSHVNLDMX-YUMQZZPRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.33, ALogP -1.74, HBA 5, HBD 5, PSA 150.62, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)O)C(=O)NCC(N)=O
InChIKey: BSFXXKHCUFPVSC-ONGXEEELSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.32, ALogP -1.61, HBA 4, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-FHWLQOOXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccsc1
InChIKey: VGFDMPDZPNMFII-YESZJQIVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.62, ALogP 1.04, HBA 7, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-KSZLIROESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AZBAOXFFFLMUBH-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 487.56, ALogP 2.03, HBA 5, HBD 4, PSA 132.96, QED 0.38
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: Binding affinity to V1a (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1151.38
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1310.44
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 498.51, ALogP 0.31, HBA 5, HBD 4, PSA 159.98, QED 0.15
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro Enzyme Inhibitory activity against t-PA(Tissue plasminogen activator).
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R transfected in HEK293 cells co-transfected with GScAMP22F assessed as increase in cAMP level by split luciferase cAMP sensor dynamic assay
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki > 4800 nM (pChEMBL 5.318999767303467)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor by gamma-MCH displacement.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1561.82
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1090.34
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human somatostatin receptor type 5 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1122.34
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu8,DTrp22,Tyr25]SRIF-28 as radioligand
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 672.79, ALogP -0.75, HBA 7, HBD 8, PSA 252.57, QED 0.05
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to delta opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
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: Effective concentration for intracellular cAMP accumulation in human melanocortin 3 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1588.84
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity towards human cathepsin L
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
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](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/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-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 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 = 1995.26 nM (pChEMBL 5.699999809265137)
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 New Zealand white rabbits
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1169.4
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 cats
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1211.4
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human NPY1 receptor in CHO cells by inhibition of forskolin-stimulated cAMP synthesis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
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)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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4 receptor
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: 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 = 3.3 nM (pChEMBL 8.479999542236328)
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: 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 = 350 nM (pChEMBL 6.460000038146973)
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](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: 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 > 2500 nM (pChEMBL 5.6020002365112305)
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: 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 = 28 nM (pChEMBL 7.550000190734863)
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: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
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: Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.99 nM (pChEMBL 9)
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: 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 = 330 nM (pChEMBL 6.480000019073486)
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: 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 > 500 nM (pChEMBL 6.301000118255615)
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: Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R 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: Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
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: 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: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1226.29
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1969.27
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: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 634.7, ALogP 3.83, HBA 6, HBD 4, PSA 142.7, QED 0.23
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 98.3 nM (pChEMBL 7.010000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to delta receptor in the rat brain homogenate
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 580.69, ALogP -0.36, 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)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-VHLUBNKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(=O)O.CCCC[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: LGUZJRJHWIIKHM-VHLUBNKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate
Measurement: IC50 = 9.57 nM (pChEMBL 8.020000457763672)
Descriptors: MW 610.76, ALogP 0.8, HBA 7, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: COQNAUDJZKBTMO-OLKWYUCKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of radiolabeled NPC 567 from human bradykinin B2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1363.59
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: UWLIKQFWZOPOAX-KLROISQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1365.61
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-QCIOSCQESA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: FGSNBBSHVNLDMX-YUMQZZPRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.33, ALogP -1.74, HBA 5, HBD 5, PSA 150.62, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)O)C(=O)NCC(N)=O
InChIKey: BSFXXKHCUFPVSC-ONGXEEELSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.32, ALogP -1.61, HBA 4, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AZBAOXFFFLMUBH-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards human Opioid receptor mu 1 on CHO cell membranes using [3H]DAMGO displacement.
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 487.56, ALogP 2.03, HBA 5, HBD 4, PSA 132.96, QED 0.38
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1310.44
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R transfected in HEK293 cells co-transfected with GScAMP22F assessed as increase in cAMP level by split luciferase cAMP sensor dynamic assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Intracellular cAMP accumulation in human Melanocortin 5 receptor functional assay.
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1525.78