lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(CCCN1CCC(O)(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: JGIWHEIFQXWUGB-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.59, ALogP 5.35, HBA 3, HBD 1, PSA 47.26, QED 0.53
Compound (SMILES): CC1(O)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: QFIUGKSNPZWDNR-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.49, ALogP 4.12, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccccc31)c1ccccc1CO2
InChIKey: QKISTZHQZRAQFD-YBFXNURJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition constant against thromboxane A2 receptor to prostaglandin H2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.42, ALogP 4.76, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): N#CC(CCCN1CCC(O)CC1)(c1ccccc1)c1ccccc1
InChIKey: HWKKKOJCVGWIOS-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.46, ALogP 3.73, HBA 3, HBD 1, PSA 47.26, QED 0.88
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: BPASRJTUFRIZSF-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.57, ALogP 5.83, HBA 3, HBD 0, PSA 50.82, QED 0.48
Compound (SMILES): N#CC(CCCN1CCC(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: JFDZJGIBIWMOJQ-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 429.01, ALogP 6.81, HBA 2, HBD 0, PSA 27.03, QED 0.41
Compound (SMILES): N[C@@H](C[C@H]1CC(C(=O)O)=NO1)C(=O)O
InChIKey: AUXNPKGXCSBLJK-IMJSIDKUSA-N
Target: Meso-diaminopimelate D-dehydrogenase (SINGLE PROTEIN), Porphyromonas gingivalis (strain ATCC BAA-308 / W83)
UniProt: Q7MW40
Assay: Inhibition of Porphyromonas gingivalis m-Ddh expressed in Escherichia coli BL21 (DE3) pLysS at pH 7.8 using meso-diaminopimelate as substrate by spectrophotometric method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 202.17, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccc(O)nn1
InChIKey: QUZYPEPCSQAPEU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 250.28, ALogP 1.16, HBA 5, HBD 1, PSA 80.15, QED 0.88
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)c1ccc(O)nn1
InChIKey: UBYQBIRRQSZGKI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 284.72, ALogP 1.81, HBA 5, HBD 1, PSA 80.15, QED 0.93
Compound (SMILES): N#CC(CCCN1CCC(C(N)=O)CC1)(c1ccccc1)c1ccccc1
InChIKey: BLVFFGKFTYGZAD-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 3.47, HBA 3, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): CCOC(=O)C1CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: PFAYWWJBJWEALF-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 390.53, ALogP 4.55, HBA 4, HBD 0, PSA 53.33, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1F)c1ccc(O)nn1
InChIKey: KHBILNLRVLBBOO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 268.27, ALogP 1.3, HBA 5, HBD 1, PSA 80.15, QED 0.91
Compound (SMILES): O=S(=O)(Cc1ccccc1C(F)(F)F)c1ccc(O)nn1
InChIKey: JRFYKLSZEJYRDE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.28, ALogP 2.17, HBA 5, HBD 1, PSA 80.15, QED 0.94
Compound (SMILES): O=S(=O)(Cc1cccc(C(F)(F)F)c1)c1ccc(O)nn1
InChIKey: ALPXTRVPEFYCNQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 318.28, ALogP 2.17, HBA 5, HBD 1, PSA 80.15, QED 0.94
Compound (SMILES): N#CC(CCCN1CCC(C(=O)O)CC1)(c1ccccc1)c1ccccc1
InChIKey: SPPOCCZNANOPDP-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 4.07, HBA 3, HBD 1, PSA 64.33, QED 0.81
Compound (SMILES): N#CC(CCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: QYEKUEKGGGUKAY-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.67, ALogP 7.87, HBA 2, HBD 0, PSA 27.03, QED 0.26
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1Cl)c1ccc(O)nn1
InChIKey: ZAIAVBMBDRUAAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 319.17, ALogP 2.46, HBA 5, HBD 1, PSA 80.15, QED 0.94
Compound (SMILES): O=S(=O)(Cc1c(Cl)cccc1Cl)c1ccc(O)nn1
InChIKey: OSADHIIPUMXMSE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.17, ALogP 2.46, HBA 5, HBD 1, PSA 80.15, QED 0.94
Compound (SMILES): O=S(=O)(Cc1cccc(F)c1F)c1ccc(O)nn1
InChIKey: TVPDHDZRJGGVLZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 286.26, ALogP 1.43, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): O=C(N[C@H]1CCCSC2CCC[C@@H](C(=O)O)N21)[C@@H](S)Cc1ccccc1
InChIKey: WSDIIIJALODSSH-PMRDEQMMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against angiotensin I converting enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.56, ALogP 2.76, HBA 5, HBD 3, PSA 69.64, QED 0.67
Compound (SMILES): C[N+]1(CCCC(C#N)(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: QZWVLZCHZTWITH-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.04, ALogP 6.06, HBA 2, HBD 1, PSA 44.02, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc2c(c1)/C(=C\CN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: PPABRKQHBMJESP-VYYCAZPPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.58, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H]2C(C(=O)O)=NO[C@@H]2C1
InChIKey: NTVFQKSMRLANLZ-JJXKXHSHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Binding affinity for mGluR1 receptor expressed in CHO cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): O=S(=O)(Cc1ccc(Br)cc1F)c1ccc(O)nn1
InChIKey: BFOKKCFOSQXHRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.17, ALogP 2.06, HBA 5, HBD 1, PSA 80.15, QED 0.92
Compound (SMILES): O=S(=O)(Cc1c(F)cccc1Cl)c1ccc(O)nn1
InChIKey: NLSYQSDLNJJPFN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 302.71, ALogP 1.95, HBA 5, HBD 1, PSA 80.15, QED 0.94
Compound (SMILES): O=C(O)CCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
InChIKey: ARVRASHRVDBVGF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.74, ALogP 5.63, HBA 4, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCOCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: GEVGNJAIPXIWMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 781.73, ALogP 2.86, HBA 13, HBD 4, PSA 197.01, QED 0.1
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCOCCOCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: KWXFONMAFBOLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 825.79, ALogP 2.88, HBA 14, HBD 4, PSA 206.24, QED 0.08
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCCOCCOCCOCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: XZGPLQDAIFWZGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 869.84, ALogP 3.24, HBA 15, HBD 4, PSA 215.47, QED 0.05
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCCCCCCN)CC1
InChIKey: FNTPFIQEKNCIBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.11, ALogP 4.14, HBA 7, HBD 3, PSA 119.91, QED 0.17
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCCCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1
InChIKey: TWXIDPPPWYWJJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 765.74, ALogP 3.86, HBA 12, HBD 5, PSA 198.78, QED 0.09
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: LTYQNCFIYUVLGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 737.68, ALogP 3.13, HBA 12, HBD 4, PSA 187.78, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1
InChIKey: ITFAEWNWRPPQLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 737.68, ALogP 3.22, HBA 12, HBD 5, PSA 198.78, QED 0.13
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1
InChIKey: ZZUKBALVXDUXBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 765.74, ALogP 4, HBA 12, HBD 5, PSA 198.78, QED 0.09
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCCCCCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1
InChIKey: TUIWJMABCCECJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 835.87, ALogP 5.95, HBA 12, HBD 5, PSA 198.78, QED 0.05
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1
InChIKey: JXJVCKCALNXXAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 737.68, ALogP 2.93, HBA 12, HBD 5, PSA 198.78, QED 0.1
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCCCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1
InChIKey: VHXYICZNKDKDIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 765.74, ALogP 3.71, HBA 12, HBD 5, PSA 198.78, QED 0.09
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCCCCCCCCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3O)CC2)CC1
InChIKey: QNIGUEIYSZHBCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 835.87, ALogP 5.66, HBA 12, HBD 5, PSA 198.78, QED 0.06
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCC(=O)NCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: YYYYKGQJCSSGFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 765.74, ALogP 3.63, HBA 12, HBD 4, PSA 187.78, QED 0.14
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCC(=O)NCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: DSNSUQBBIJVZKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 779.76, ALogP 4.02, HBA 12, HBD 4, PSA 187.78, QED 0.13
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCCCC(=O)NCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: BZKYORMHSDKUTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 807.82, ALogP 4.8, HBA 12, HBD 4, PSA 187.78, QED 0.08
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCCCCCCCCC(=O)NCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: UFSIUHQMQNFZLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 877.95, ALogP 6.75, HBA 12, HBD 4, PSA 187.78, QED 0.05
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCC2
InChIKey: WQLXYQSKSGEIPU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration against endothelin receptor type A
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 680.87, ALogP 7.29, HBA 8, HBD 1, PSA 112.41, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCC(=O)NCCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: KZUDBAFGLCOODY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 793.79, ALogP 4.41, HBA 12, HBD 4, PSA 187.78, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCCC(=O)NCCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: WFWSNKCYLXYVKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 807.82, ALogP 4.8, HBA 12, HBD 4, PSA 187.78, QED 0.11
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCCCCC(=O)NCCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: MDDDBSYZIGXSAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 835.87, ALogP 5.58, HBA 12, HBD 4, PSA 187.78, QED 0.07
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCCCCCCCCCC(=O)NCCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: BEBWFSLBSVUCNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 906.01, ALogP 7.53, HBA 12, HBD 4, PSA 187.78, QED 0.04
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCCCCCCC(=O)NC2CCN(Cc3ccccc3)CC2)CC1
InChIKey: GWBCSGBBSHCUOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 712.38, ALogP 6.35, HBA 8, HBD 3, PSA 126.23, QED 0.08
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCCCC(=O)N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: LSNBMJSBOUAMJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 751.71, ALogP 3.43, HBA 12, HBD 2, PSA 170.2, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCCCCCCCCC(=O)N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: SVPLQDGNAUBGAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 821.84, ALogP 5.38, HBA 12, HBD 2, PSA 170.2, QED 0.09
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCc2cccc(CNC(=O)C3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)c2)CC1
InChIKey: BBFDGHWDPNCAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 813.78, ALogP 4.55, HBA 12, HBD 4, PSA 187.78, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2ccc3c(c2)oc2cc(CCC(=O)NC4CCN(CCOC(=O)c5cc(Cl)c(N)cc5OC)CC4)ccc23)CC1
InChIKey: DCUAGYBZQCTXFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 931.91, ALogP 6.81, HBA 13, HBD 4, PSA 200.92, QED 0.05
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCCCCCCCN(CCCCCCCCCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC(=O)NCC2CCNCC2)CC1
InChIKey: BEQNXXXLZQEDLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for 5-HT4 receptor using [3H]GR-113808
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1159.4
Compound (SMILES): O=C(CCSc1nc(O)cc(Cc2ccccc2)n1)NO
InChIKey: RQFHPWOKYQVAQV-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 305.36, ALogP 1.76, HBA 6, HBD 3, PSA 95.34, QED 0.33
Compound (SMILES): O=C(CCCSc1nc(O)cc(Cc2ccccc2)n1)NO
InChIKey: RPAKMILCPFFFMO-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.39, ALogP 2.15, HBA 6, HBD 3, PSA 95.34, QED 0.24
Compound (SMILES): Cc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: XQNMWCOBHLDKFW-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 434.02, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: ROKXROUURNDTKR-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.54, ALogP 8.56, HBA 2, HBD 1, PSA 23.47, QED 0.25
Compound (SMILES): O=C(CCCCSc1nc(O)cc(Cc2ccccc2)n1)NO
InChIKey: XSRFVMQICLPJTA-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.41, ALogP 2.54, HBA 6, HBD 3, PSA 95.34, QED 0.23
Compound (SMILES): O=C(CCCCCCSc1nc(O)cc(Cc2ccccc2)n1)NO
InChIKey: WWRHOAXRQMEPRG-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.47, ALogP 3.32, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): O=C(CCCCCCCSc1nc(O)cc(Cc2ccccc2)n1)NO
InChIKey: DLKFRKYWOFVIRQ-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.49, ALogP 3.71, HBA 6, HBD 3, PSA 95.34, QED 0.18
Compound (SMILES): O=C(/C=C/Sc1nc(O)cc(Cc2ccccc2)n1)NO
InChIKey: WVLWVNMDKHMKJM-VOTSOKGWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.34, ALogP 1.88, HBA 6, HBD 3, PSA 95.34, QED 0.26
Compound (SMILES): O=C(CC1CSc2nc(Cc3ccccc3)cc(=O)n21)NO
InChIKey: AXSSRKIBLAICSW-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 317.37, ALogP 1.38, HBA 6, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(C)(C)C)c1C
InChIKey: ORJRYNKVKJAJPY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration against endothelin receptor type A
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 536.65, ALogP 5.81, HBA 7, HBD 1, PSA 118.54, QED 0.3
Compound (SMILES): O=C(CCCCCSc1nccc(O)n1)NO
InChIKey: OMXNHGYENNAXLM-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 257.31, ALogP 1.34, HBA 6, HBD 3, PSA 95.34, QED 0.22
Compound (SMILES): Cc1cc(O)nc(SCCCCCC(=O)NO)n1
InChIKey: JSBDOLNLHFTQBT-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 271.34, ALogP 1.65, HBA 6, HBD 3, PSA 95.34, QED 0.23
Compound (SMILES): CCCc1cc(O)nc(SCCCCCC(=O)NO)n1
InChIKey: HRQFWCOGDJQTFV-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 299.4, ALogP 2.29, HBA 6, HBD 3, PSA 95.34, QED 0.21
Compound (SMILES): CCc1ccccc1-c1cc(O)nc(SCCCCCC(=O)NO)n1
InChIKey: IMVWNOGCPXNEIR-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.47, ALogP 3.57, HBA 6, HBD 3, PSA 95.34, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1C[C@]2(C(=O)O)C=C[C@@H](O)[C@@H](C2)O1
InChIKey: KRZHNRULRHECRF-JQCUSGDOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 228.2, ALogP -0.38, HBA 4, HBD 3, PSA 104.06, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OHOWSYIKESXDMN-WMQZXSDYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 2899.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O
InChIKey: RCRUSUQRYRKNBU-DFROJRNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2814.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HZLYBKUJCQOMCZ-VRGFNVLHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2883.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: WOVCAQYMILKLAW-RKICLPDWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2913.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZWVMXMJBQHRNIT-DFROJRNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 2873.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)[C@H](C)NC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: POYSNLZFSBGTOH-DFROJRNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 2916.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QIBWRCDNUIPBRD-RKICLPDWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2913.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: JYHDTTRXCRRZNO-JNZZMZGCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 2857.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IBSQYSBWJVJNHH-VUJJBATKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 2842.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZDENYZPMOGXEPB-RKICLPDWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2913.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MTYXYOVBSJKUNI-DFROJRNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2814.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MBHSZKLARHMLQT-JNZZMZGCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2857.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: AGRAVHRCRALSGV-VUJJBATKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2842.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: LGKXIBGBJNMOTO-DFROJRNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2814.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SEPGNSANEDJXOY-JNZZMZGCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 2857.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UKLZOIFSRHTOJD-JNZZMZGCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2857.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: JQSSAMBIDCRMTR-VUJJBATKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2842.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZGNPWVHYBCAJQX-LBRAAIFASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 2885.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: RSEQNZQKBMRQNM-VRGFNVLHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2883.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: LSMGJAZPLVBXBE-RKICLPDWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2913.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZYRHONORKVJUDM-QFNXEXAJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 2856.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HRYWLCLMGPLVGV-IHABKSBASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2833.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: FQPSELQXRCYRCB-LBRAAIFASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2885.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GDGPWQUEIVMWFO-LBRAAIFASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2885.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: FBQFQNPSRZITTG-RKICLPDWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2913.42
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O
InChIKey: IBPICSJEQSPGOL-QRKDPBNISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity against human orexin 1 receptor; EC50; nM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2857.31