lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(Sc1nc(NC)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: MEUJEXCPMKJKPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.48, ALogP 2.99, HBA 7, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): CC1=CC[C@@]2(CO)COC(c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-YTPLPTRZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity for estrogen receptor beta
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): OC[C@@]12CC=C[C@@H](C1)[C@H](c1ccc(O)cc1)CC2
InChIKey: RTWQEZPGFVTNAW-CWRNSKLLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity for estrogen receptor beta
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 244.33, ALogP 3.21, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: MKYNRXNWWOPKBP-YESITCRYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP -1.6, HBA 5, HBD 5, PSA 169.13, QED 0.26
Compound (SMILES): CC(=O)NC(C(=O)NC(C)CCc1ccccc1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: XTNBFMDOJBRXKJ-GWKNDBFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 0.38, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): O=C1CCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: GFKRSFHMVDZUAR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 86.38 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.25, ALogP 2.26, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(Cl)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YLSWKEZWJQNZJU-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.91, ALogP 0.47, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QJIICVSRCKDXPF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 532.48, ALogP 5.05, HBA 7, HBD 3, PSA 104.3, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: NEADWQYKOBKUBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.49, ALogP 5.92, HBA 6, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): CCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: VEEJNUWEPJMSAO-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): CCC(COC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: GXBYHDNSUOJGPX-DNDUJMJNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP -1.21, HBA 5, HBD 5, PSA 169.13, QED 0.25
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCS(=O)(=O)O
InChIKey: PBTWZOFMDLMSBT-XOYGGWQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 779.96, ALogP 1.39, HBA 10, HBD 8, PSA 258.01, QED 0.08
Compound (SMILES): CN(C)CCNC(=O)c1cccc2cc3cc(O)ccc3nc12
InChIKey: WHIXILDYJOJOPD-UHFFFAOYSA-N
Target: Aldehyde oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U5
Assay: Inhibition of rat aldehyde oxidase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 309.37, ALogP 2.39, HBA 4, HBD 2, PSA 65.46, QED 0.73
Compound (SMILES): CCCCC(CC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: MFGGZOXRUQUDRB-SNCKBNSDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.49, ALogP 0.33, HBA 4, HBD 5, PSA 159.9, QED 0.27
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: VCNDNCLJYTUPOX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.66, ALogP 5.37, HBA 6, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1
InChIKey: ULHWJFTZJZSPCG-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: IUPVSNKRLOPHMK-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 831.07, ALogP 3.73, HBA 9, HBD 6, PSA 198.09, QED 0.1
Compound (SMILES): CN(C)CCCN(C)c1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: KTQXUWCOAYRSAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.47, ALogP 5.31, HBA 6, HBD 2, PSA 86.28, QED 0.45
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC3CCCCC3)nc2n1
InChIKey: LSALXSOZDWYUQQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 558.56, ALogP 6.99, HBA 6, HBD 3, PSA 95.07, QED 0.22
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: GQMZTFFTTCUZAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-src tyrosine kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
InChIKey: RJHLUHRYEJUXPP-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 873.11, ALogP 3.4, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CCN(CC)C(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: SFCDDCGMFLBTSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 545.52, ALogP 4.92, HBA 7, HBD 2, PSA 89.52, QED 0.37
Compound (SMILES): CN(C)CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: APRGRQRTOONPMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560.53, ALogP 3.73, HBA 8, HBD 3, PSA 101.55, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1
InChIKey: LYJIVFCOOJRVBF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.51, ALogP 7.18, HBA 6, HBD 3, PSA 95.07, QED 0.17
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: GCTRVFZGBTUDPW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CCCCCCCCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: BGVUHUGORDBBDW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 601.63, ALogP 6.53, HBA 7, HBD 3, PSA 98.31, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Br)cccc1Br
InChIKey: BLWHUHULXVDXMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.19, ALogP 4.72, HBA 5, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: ULIJLYCJYRQKBG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-src tyrosine kinase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.49, ALogP 6.06, HBA 6, HBD 3, PSA 95.07, QED 0.3
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O
InChIKey: UMMNKCUSQIKSGP-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: Ki = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 251.25, ALogP 1.37, HBA 5, HBD 1, PSA 85.94, QED 0.83
Compound (SMILES): NC1=CC(=O)c2ccc(-c3cccc(C(=O)O)n3)nc2C1=O
InChIKey: HAEQQPWTMBVMLJ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.25, ALogP 1.06, HBA 6, HBD 2, PSA 123.24, QED 0.85
Compound (SMILES): CN(C)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: MFSBWOHCIGSWTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.44, ALogP 5.28, HBA 6, HBD 3, PSA 95.07, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: HCQSWAXEJLAQFZ-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 791.01, ALogP 3.16, HBA 9, HBD 8, PSA 229.66, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCN=C(N)N
InChIKey: PPHJEYKARXGPPV-XOYGGWQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 756.95, ALogP 0.78, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
InChIKey: NESGNQWWRZOIPE-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 836, ALogP 3.17, HBA 10, HBD 8, PSA 250.17, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1
InChIKey: WFOVKVGGLBZBPE-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1
InChIKey: TWSKIHWXLLKVLC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.41, ALogP 3.54, HBA 7, HBD 3, PSA 112.3, QED 0.44
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VKLJXWNPKZRZMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: GIFCSVDZKULWCQ-SDXOYORDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 803.02, ALogP 4.02, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)c1ccccn1
InChIKey: FERFUBSFSRZOBT-YMGVGXGYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 792, ALogP 2.6, HBA 10, HBD 8, PSA 242.55, QED 0.08
Compound (SMILES): CCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: FRVVUQDKIOAECE-ZNHWEVIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.36, ALogP -1.62, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: ZAPMLUQRTGRJST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.47, ALogP 4.19, HBA 7, HBD 3, PSA 98.31, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: YRCZJVPFEIPMMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.49, ALogP 3.28, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cc[n+]([O-])cc1
InChIKey: ZJYMBDYMFYOXJD-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 778.95, ALogP 2.34, HBA 9, HBD 7, PSA 230.58, QED 0.07
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: ATFLNJHGWNOVTM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 629.55, ALogP 4.72, HBA 9, HBD 0, PSA 93.45, QED 0.19
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: BUUXCZKMEAGSSK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.55, ALogP 5.36, HBA 7, HBD 3, PSA 98.31, QED 0.32
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
InChIKey: APGABOCHNPKHDM-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 833.05, ALogP 2.48, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): NC1=CC(=O)c2cccnc2C1=O
InChIKey: QHJBNEFEIDZZCN-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 174.16, ALogP 0.3, HBA 4, HBD 1, PSA 73.05, QED 0.61
Compound (SMILES): CC(=O)NC(C(=O)NC(C)C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: IOCVQVIUFPSTLP-SEQHWMEXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 327.39, ALogP -1.23, HBA 4, HBD 5, PSA 159.9, QED 0.3
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)nc3n2)CC1
InChIKey: PSGCJFMDGKOFIG-CKSBZPJMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 623.63, ALogP 6.14, HBA 7, HBD 3, PSA 98.31, QED 0.26
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4cccc5ccccc45)nc3n2)CC1
InChIKey: ODSISTOLPDZKMR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 615.57, ALogP 6.85, HBA 7, HBD 3, PSA 98.31, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: GOEWKHOSUBKSHZ-MDZDMXLPSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 663.95, ALogP 8.99, HBA 7, HBD 1, PSA 89.77, QED 0.04
Compound (SMILES): CCCCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: NOMJFSMWJGBHSB-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.47, ALogP -0.06, HBA 4, HBD 5, PSA 159.9, QED 0.28
Compound (SMILES): CC(=O)NC(C(=O)NCCc1ccccc1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KCKYNOWDDSHDIY-PYBGIAKNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 389.46, ALogP -0.4, HBA 4, HBD 5, PSA 159.9, QED 0.3
Compound (SMILES): CC(=O)NC(C(=O)N1CCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: OZXOXSKHHIGIKG-SEQHWMEXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 325.37, ALogP -1.52, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: PAZDFSJAERQBCY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-src tyrosine kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 545.52, ALogP 4.97, HBA 7, HBD 3, PSA 98.31, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1
InChIKey: GFIUKKVYDDTJLV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.39, ALogP 3.63, HBA 7, HBD 2, PSA 83.2, QED 0.56
Compound (SMILES): C=CCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: MKTINQQMWSTYIS-SEQHWMEXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.37, ALogP -1.45, HBA 4, HBD 5, PSA 159.9, QED 0.22
Compound (SMILES): CCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: IZTLSDCUYAZFJH-YESITCRYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 341.41, ALogP -0.84, HBA 4, HBD 5, PSA 159.9, QED 0.3
Compound (SMILES): CCCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: HHXVMMPYJYJVBV-REMVFMDPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 355.44, ALogP -0.45, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: MYNLMIGJXBPKMR-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type A receptor from rat pancreatic tissues was determined
Measurement: IC50 = 0.455 nM (pChEMBL 9.34000015258789)
Descriptors: MW 404.51, ALogP 4.49, HBA 3, HBD 2, PSA 73.8, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)c1
InChIKey: MEYPNOVFXMUEAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: DFSRCPBSJAXTNU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): CCCCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: CZQQUKGUPURDFC-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 341.41, ALogP -0.84, HBA 4, HBD 5, PSA 159.9, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: MYNLMIGJXBPKMR-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type A receptor from rat pancreatic tissues was determined
Measurement: IC50 = 1797 nM (pChEMBL 5.75)
Descriptors: MW 404.51, ALogP 4.49, HBA 3, HBD 2, PSA 73.8, QED 0.79
Compound (SMILES): O=C(O)CBr
InChIKey: KDPAWGWELVVRCH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 138.95, ALogP 0.47, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: YPFNACALNKVZNK-MFNIMNRCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Effective concentration required against gastrin releasing peptide receptor (GRP-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1132.32
Compound (SMILES): Cc1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: OIMUMJMHBPPFFI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.46, ALogP 3.3, HBA 5, HBD 1, PSA 76.36, QED 0.41
Compound (SMILES): CCN(CCO)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: IJFSSGKKDQRZSI-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP -1.92, HBA 5, HBD 5, PSA 171.34, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: NXFYJBBPKMHISJ-YZUHTNEWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.48, ALogP 0.29, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(C3CCC3)c3ccccc3N(C)C2=O)c1
InChIKey: KGIOMNUFUBWNOI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type A receptor from rat pancreatic tissues was determined
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.46, ALogP 3.71, HBA 3, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(C3CCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: OHNITXIZGXJEII-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type A receptor from rat pancreatic tissues was determined
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.49, ALogP 4.1, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCc4cncnc4)cn3c(=O)c2c1
InChIKey: RUAOGLCGDIBHJR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.5, ALogP 3.51, HBA 6, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: OOYXYHJPQAORHT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against rat kidney Aldehyde reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.11, ALogP 1.37, HBA 4, HBD 1, PSA 94.99, QED 0.66
Compound (SMILES): CCCN(CCC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: PTOVCWZHXOZFAT-QPPOZKHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 369.47, ALogP -0.11, HBA 4, HBD 4, PSA 151.11, QED 0.33
Compound (SMILES): CCCN(CC1CC1)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: JCDGHYKEBFNXJD-GQKFXUNGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 381.48, ALogP -0.11, HBA 4, HBD 4, PSA 151.11, QED 0.32
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/N=C\N(C)C)nc2n1
InChIKey: MJVMCMVSWBHPMD-MBTHVWNTSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.44, ALogP 5.36, HBA 6, HBD 1, PSA 69.54, QED 0.24
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)CC(C)(C)C)nc2n1
InChIKey: IIROBNCWLNKPGG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 517.51, ALogP 6.52, HBA 6, HBD 2, PSA 83.04, QED 0.3
Compound (SMILES): CCCCCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: SWAYIROKNUBACG-GQKFXUNGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.49, ALogP 0.28, HBA 4, HBD 4, PSA 151.11, QED 0.24
Compound (SMILES): C=CCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KACIGIUXZUDKJK-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 339.4, ALogP -1.11, HBA 4, HBD 4, PSA 151.11, QED 0.26
Compound (SMILES): CC(=O)NC(C(=O)N(C)C(C)C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: ILJAJFVNMDWBMX-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(OCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AZJNHTJGEONOST-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.5, ALogP -0.72, HBA 12, HBD 6, PSA 206.97, QED 0.2
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2Cl)C1=O
InChIKey: QWXSGSDKGGYSSJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against rat kidney Aldehyde reductase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 331.11, ALogP 1.37, HBA 4, HBD 1, PSA 94.99, QED 0.66
Compound (SMILES): O=C(CN1CCOCC1)NCc1ccccc1
InChIKey: MARBJSDTJFJORF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.3, ALogP 0.63, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCCNC(=O)OC(C)(C)C)nc3n2)CC1
InChIKey: MVTPOBLUFCMSQU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 632.6, ALogP 4.69, HBA 9, HBD 4, PSA 136.64, QED 0.23
Compound (SMILES): Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
InChIKey: HGIPWJYTPOHUGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.06, ALogP 3.38, HBA 5, HBD 2, PSA 90.71, QED 0.66
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
InChIKey: KICNNRAJZZOWST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 508.26, ALogP 4.94, HBA 6, HBD 2, PSA 79.96, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)C)nc2n1
InChIKey: CRQMGAADPYRSGJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.31
Compound (SMILES): CCCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: QEADWPXQYKXFEG-ZFQMDJOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 355.44, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.34
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by patch clamp electrophysiology
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CCCc1cc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)c2ccccc2)s1
InChIKey: YJLAWXLOGDXVDR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.76, ALogP 6.46, HBA 7, HBD 1, PSA 93.95, QED 0.22
Compound (SMILES): O=C(c1ccccc1)C(F)(F)F
InChIKey: KZJRKRQSDZGHEC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration against Triacylglycerol hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 174.12, ALogP 2.43, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(O)c2)c2cc(O)c(O)cc2n1
InChIKey: AJWXUVRPFWMLEJ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 3 (IGFBP-3)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.29, ALogP 2.35, HBA 6, HBD 5, PSA 131.11, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: PJPBVOAEXHKPAB-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabeled CP-55940 from mouse spleen synaptosomes
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCc1cc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)c2ccccc2)s1
InChIKey: NOCPYKVHPZVKJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.81, ALogP 7.24, HBA 7, HBD 1, PSA 93.95, QED 0.16
Compound (SMILES): COc1ccc(CNCCc2cc(OC)c(Br)cc2OC)cc1
InChIKey: FSHVGXBAVZIZCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): COc1cc(CCNCc2ccc([N+](=O)[O-])cc2)c(OC)cc1Br
InChIKey: OJNDNXRWOZBLRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.25, ALogP 3.71, HBA 5, HBD 1, PSA 73.63, QED 0.42
Compound (SMILES): COc1cc(CCNCc2ccc(N)cc2)c(OC)cc1Br
InChIKey: APPULWQRPHJFSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.27, ALogP 3.38, HBA 4, HBD 2, PSA 56.51, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: SUFMHSFGODDLKI-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): COc1cc(CCNCc2ccc(C)cc2)c(OC)cc1Br
InChIKey: FZBVRJKJVDTPEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.28, ALogP 4.11, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): C=CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: ASYJZVHCOILIEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.48, ALogP 4.36, HBA 7, HBD 3, PSA 98.31, QED 0.28
Compound (SMILES): CNCCc1c[nH]c2ccc(OC)cc12
InChIKey: NFDDCRIHMZGWBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 204.27, ALogP 1.94, HBA 2, HBD 2, PSA 37.05, QED 0.8
Compound (SMILES): CCNCCc1c[nH]c2ccc(OC)cc12
InChIKey: UNPLGMNGAFLKSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 218.3, ALogP 2.33, HBA 2, HBD 2, PSA 37.05, QED 0.76
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JEEFMLVJZKFOFV-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 249.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.58, ALogP 7.55, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
InChIKey: SMOWUDDAIFECTN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.36, ALogP 4.72, HBA 6, HBD 2, PSA 79.96, QED 0.51
Compound (SMILES): COc1cc(CCNCc2ccc(I)cc2)c(OC)cc1Br
InChIKey: BUIFHBHRASKRDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 476.15, ALogP 4.4, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCn1c(C#Cc2ccccc2)nc2c(N)ncnc21
InChIKey: AXENMZHFYBPHQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: [3H]NECA saturation binding in CHO cells expressing human recombinant A2A adenosine receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 263.3, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COCCOc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2
InChIKey: AEQAPJCADMGBFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.4, ALogP 1.62, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: QGXJMYJHRVJDGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.56, ALogP 7.24, HBA 2, HBD 0, PSA 18.46, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCCCC3)c2c1
InChIKey: QVWFRPYLSDUCFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.36, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)cc1
InChIKey: KOXFWOOFJAOOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.51, ALogP 7.22, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: BTJDLIRSSVCJHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCN1CCC(C)c2cc(Cc3cnc(N)nc3N)ccc21
InChIKey: BVTLYXPJXLFKHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 297.41, ALogP 2.57, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: JTXNBNHIGMBORV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.51, ALogP 6.63, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): CN(C(=O)C1CCc2csc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NBUZGCOFMFQMSP-ATOJTEQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.64, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C(=O)C1CCc2c(Br)sc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: AIMWFNWWJCDYBJ-BQMNXBBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 517.53, ALogP 5.72, HBA 4, HBD 0, PSA 32.78, QED 0.52