lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(/C=C2\CCc3ccccc3C2=O)s1
InChIKey: ZFYFUMAODCHFDN-JXMROGBWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 2.94, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): COCC(COC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: WUNNHRFQZFKSJM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.34, ALogP 3.45, HBA 8, HBD 0, PSA 84.18, QED 0.52
Compound (SMILES): CCCCC(CC)Oc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: CLKMAPNSJGSCMG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.41, ALogP 6.36, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(OC(F)(F)F)cc1Br
InChIKey: LXKYTUQRCLEMPA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 505.3, ALogP 3.28, HBA 9, HBD 0, PSA 87.42, QED 0.44
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(C(C)=O)cc1Br
InChIKey: LHACSQFSEYJMAB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.34, ALogP 4.11, HBA 7, HBD 0, PSA 76.8, QED 0.52
Compound (SMILES): COc1cccc(-c2cn(C3CCC3)c3ncnc(N)c23)c1
InChIKey: SMFAJPHTYQUDOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.36, ALogP 3.41, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(C3CCC3)c3ncnc(N)c23)cc1
InChIKey: NLRGFJLOCKKPKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.36, ALogP 3.41, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1
InChIKey: FIZSEARKMSKAFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 615.84, ALogP 7.54, HBA 9, HBD 2, PSA 115.92, QED 0.19
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KSQJIALCVBOYIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 531.74, ALogP 6.5, HBA 6, HBD 2, PSA 92.7, QED 0.4
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: JSCJCOOISNDDDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 662.8, ALogP 8.34, HBA 7, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CC(C)NCC(O)COC1=CC(=O)C(=O)c2ccccc21
InChIKey: IVFBLZWKXKCXRZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was evaluated for competitive antagonism of beta-1 adrenergic receptor in guinea pig atria measured as pA2 (-log KB)
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.33, ALogP 1.17, HBA 5, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc(-c2cn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1
InChIKey: BTTMLBSKRMZJEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.49, ALogP 3.87, HBA 7, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCNC1
InChIKey: AATOPLAJLQECRD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: PMGZBHKSCAHQMF-GTSUHEIRSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 702.81, ALogP 4.6, HBA 8, HBD 0, PSA 125.7, QED 0.05
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCNC1
InChIKey: XNIBNLVJQPSPNT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 279.35, ALogP 2.21, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: CXIHOIXBRUXAHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.46, ALogP 3.86, HBA 6, HBD 1, PSA 86.27, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CN[C@@H](CO)C1
InChIKey: SKYAUASQUBDEOI-VXGBXAGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.37, ALogP 1.28, HBA 7, HBD 4, PSA 109.22, QED 0.58
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1
InChIKey: RLOFDDOPXITEMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 581.76, ALogP 7, HBA 7, HBD 3, PSA 112.93, QED 0.26
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccn1
InChIKey: UPCXJXYYTWHWLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 594.8, ALogP 7.32, HBA 7, HBD 2, PSA 105.59, QED 0.27
Compound (SMILES): Cc1cc(C)cc(COC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)c1
InChIKey: VFBKLVOROFEVPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.44, ALogP 4.39, HBA 6, HBD 4, PSA 99.02, QED 0.37
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1
InChIKey: WPFDTJYMQILCJX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 647.8, ALogP 6.15, HBA 8, HBD 2, PSA 139.7, QED 0.18
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: QLWYUNXREUGRMJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 675.81, ALogP 5.39, HBA 9, HBD 2, PSA 148.93, QED 0.22
Compound (SMILES): CCCc1nc2ccc(NC(=O)NCC)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)(C)C)cc1
InChIKey: CSBOXFGXQYPOCQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 647.8, ALogP 6.06, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CC(C)c1ccc(COC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1
InChIKey: JMTUNVWEWYDTJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.47, ALogP 4.9, HBA 6, HBD 4, PSA 99.02, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccncc1
InChIKey: WZYOSMAXXLCTGP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)Cn3ccnc3)cc2C(C)(C)C)=C(O)O1
InChIKey: GNVVNACOYGNAQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 614.79, ALogP 6.54, HBA 10, HBD 2, PSA 127.95, QED 0.23
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1
InChIKey: FWVUUGWQEZWWHV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 424.55, ALogP 2.25, HBA 8, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): O=C(N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChIKey: ZVWHURINXJWEER-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 6.78, HBA 1, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: RGQMDYDYMVXSBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.69, ALogP 5.57, HBA 7, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): CCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: PQBGYMDWFDMSQB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 661.82, ALogP 6.59, HBA 8, HBD 3, PSA 148.49, QED 0.13
Compound (SMILES): CC(CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)c1ccccc1
InChIKey: WSXSZSYTJWAVLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.47, ALogP 4.77, HBA 6, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): O=C(OCCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: UKUPIEIGJLWQAX-QXRPDJHGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 >> 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.54, ALogP 5.18, HBA 6, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br
InChIKey: RXOLIHRNNSQJCZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 500.2, ALogP 3.14, HBA 8, HBD 0, PSA 78.19, QED 0.47
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O/C(S)=N\c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NVQYKMDHASVQLO-QPSWIEMPSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.87, ALogP 10.11, HBA 2, HBD 1, PSA 21.59, QED 0.21
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)SCC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DAHBYEOLRSMPCJ-HFXIOGIPSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.96, ALogP 10.39, HBA 4, HBD 0, PSA 26.3, QED 0.21
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(Cl)cc(OC)cc1OC
InChIKey: KNGVVGNPWFRWAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.9, ALogP 3.82, HBA 8, HBD 0, PSA 78.19, QED 0.56
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1
InChIKey: IRLGONNSNFLBDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 654.85, ALogP 7.32, HBA 10, HBD 2, PSA 127.95, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIKey: ODIIZMVBIZJABG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 675.87, ALogP 8.4, HBA 9, HBD 2, PSA 133.92, QED 0.21
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1
InChIKey: DLNXDDYJPBWCGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 650.86, ALogP 8.53, HBA 8, HBD 2, PSA 110.13, QED 0.22
Compound (SMILES): C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: IGUUPNKRJQNYPC-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 506.65, ALogP 2.9, HBA 4, HBD 0, PSA 74.76, QED 0.33
Compound (SMILES): CCOC(=O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: BCVSCMLOARVNDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.34, ALogP 2.52, HBA 6, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): CCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)cc1C
InChIKey: REZSSOSYLGQTHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 576.78, ALogP 6.1, HBA 7, HBD 4, PSA 124.96, QED 0.27
Compound (SMILES): COC(=O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: GHQGQYAVVLRDHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.31, ALogP 2.13, HBA 6, HBD 4, PSA 99.02, QED 0.5
Compound (SMILES): O=C(O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LQHPDMCFKHJTHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.29, ALogP 2.04, HBA 5, HBD 5, PSA 110.02, QED 0.54
Compound (SMILES): CC(C)CCCC(C)CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: GUYITFKMGQHYEN-MFKUBSTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.51, ALogP 5.56, HBA 6, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): CCC(COC)Oc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: ZAOPHUGNBUDZOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 433.35, ALogP 4.81, HBA 6, HBD 0, PSA 62.06, QED 0.54
Compound (SMILES): CCOC(=O)CC(=O)CSC(=S)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIKey: RFJVNPLNWMVQAZ-ZLDPOVOCSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.95, ALogP 9.03, HBA 6, HBD 0, PSA 52.6, QED 0.14
Compound (SMILES): CCOC(=O)C(C)SC(=S)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIKey: GWSQYIKBULSMSI-MCPGSIHQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.94, ALogP 9.46, HBA 5, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CCC(COC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: OOVBKLLLXXTCAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 434.34, ALogP 4.21, HBA 7, HBD 0, PSA 74.95, QED 0.55
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(C(F)(F)F)n2-c1ccc(C(C)C)cc1Br
InChIKey: YKXPWSGCFXXDJK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 498.39, ALogP 6.66, HBA 5, HBD 0, PSA 46.84, QED 0.37
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(Cl)cc(OC)cc1OC
InChIKey: CLBGGEQGXMAFCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 436.9, ALogP 2.29, HBA 10, HBD 0, PSA 96.65, QED 0.47
Compound (SMILES): COc1cccc(-c2cn(C3CC(CNCCO)C3)c3ncnc(N)c23)c1
InChIKey: TWUSYQHQSFRUMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.45, ALogP 2.22, HBA 7, HBD 3, PSA 98.22, QED 0.55
Compound (SMILES): c1ccc(C2=NC[C@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro Binding affinity towards dopamine D1 receptor using bovine striatal membrane preparations and antagonist [3H]-SCH- 23390
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): O=C1c2ccccc2C(=O)N1C[n+]1ccc(CCCc2cc[n+](CN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: WMXJXIRWXGHZOD-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 518.57, ALogP 2.94, HBA 4, HBD 0, PSA 82.52, QED 0.27
Compound (SMILES): CCCc1nc2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: UESJQTBDFLKYHV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 681.82, ALogP 7.17, HBA 8, HBD 3, PSA 148.49, QED 0.13
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: CIHDNNQJOZYLEP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 666.8, ALogP 6.78, HBA 8, HBD 2, PSA 136.46, QED 0.15
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)CCCC)cc3c2=O)cc1
InChIKey: ANLRWKBJZGWBER-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 632.78, ALogP 6.41, HBA 8, HBD 2, PSA 136.46, QED 0.15
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1
InChIKey: ZWSZYBSRJUPEBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 582.74, ALogP 6.97, HBA 8, HBD 2, PSA 110.13, QED 0.27
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: YLAOXHKOLOBCEH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.65, ALogP 5.19, HBA 9, HBD 1, PSA 150.5, QED 0.15
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCC)cc3c2=O)cc1
InChIKey: BRAZUXALZLWNTL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 619.74, ALogP 5.42, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: HQRUKPDWWQAAIF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 619.74, ALogP 5.42, HBA 8, HBD 3, PSA 148.49, QED 0.2
Compound (SMILES): c1ccc(C2=NC[C@@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro Binding affinity towards dopamine D1 receptor using bovine striatal membrane preparations and antagonist [3H]-SCH- 23390
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCCC1
InChIKey: SFSJABJVSLHBAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 278.36, ALogP 3.8, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1cccc(-c2cn(C3CC(C(=O)NCCO)C3)c3ncnc(N)c23)c1
InChIKey: VNYKLXOIIZFVQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.44, ALogP 1.75, HBA 7, HBD 3, PSA 115.29, QED 0.6
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: AYZRGGQVSAUKFY-UCKVGDSYSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.36, ALogP -0.56, HBA 6, HBD 2, PSA 147.73, QED 0.53
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIKey: VEYNVXDUDSWBKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 668.85, ALogP 8.67, HBA 8, HBD 2, PSA 110.13, QED 0.22
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccnc1
InChIKey: BELREXFXQRQIOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 610.8, ALogP 7.03, HBA 8, HBD 3, PSA 125.82, QED 0.24
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccn1
InChIKey: MAUXDJHHYHURRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 610.8, ALogP 7.03, HBA 8, HBD 3, PSA 125.82, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC[n+]1ccc(CCCc2cc[n+](CCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: HQAAAQDTRDJBLY-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 574.68, ALogP 3.81, HBA 4, HBD 0, PSA 82.52, QED 0.19
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC[n+]1ccc(CCCc2cc[n+](CCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: ZIQFQPCEQPNUEB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 546.63, ALogP 3.03, HBA 4, HBD 0, PSA 82.52, QED 0.23
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1
InChIKey: LTNNUYBWHJPEEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 611.78, ALogP 7, HBA 9, HBD 2, PSA 123.02, QED 0.25
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-tryptophan as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C#N)c1
InChIKey: YESIADDYQSLPFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 634.82, ALogP 7.51, HBA 8, HBD 3, PSA 136.72, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: OZIQXZVPFWAJHK-HADHQYQMSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 660.73, ALogP 3.43, HBA 8, HBD 0, PSA 125.7, QED 0.06
Compound (SMILES): COCCN(C)CCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HNYSHAGTWNOVGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.58, ALogP 2.9, HBA 8, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): Nc1cccc2c1CNC2=O
InChIKey: GZRGLZWHIFBBLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 148.17, ALogP 0.51, HBA 2, HBD 2, PSA 55.12, QED 0.53
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: BMKNEJAFALECSP-IPZCTEOASA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.21, ALogP 5.84, HBA 2, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+]
InChIKey: HAOYSTWNDSSOET-RRABGKBLSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 446.33, ALogP 5.67, HBA 3, HBD 3, PSA 85.43, QED 0.41
Compound (SMILES): CC(C)c1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Na+]
InChIKey: FCULRTZCCDTDDT-USRGLUTNSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.29, ALogP 5.95, HBA 2, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): CCCCc1cc(-c2ccc(N(C)C)cc2)nc2ncnc(N)c12
InChIKey: VLAZOJFSVLPGFL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.43, ALogP 3.68, HBA 5, HBD 1, PSA 67.93, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2cc(C3CC3)c3c(N)ncnc3n2)cc1
InChIKey: APFIWEOALQSTJM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 305.39, ALogP 3.22, HBA 5, HBD 1, PSA 67.93, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(N(C)C)cc2)nc2ncnc(N)c12
InChIKey: KDFGUBRNVPBZGL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 279.35, ALogP 2.65, HBA 5, HBD 1, PSA 67.93, QED 0.78
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LNUBNHRKQWWRHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 677.81, ALogP 8.65, HBA 7, HBD 3, PSA 112.93, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)N1CO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/OCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: SBXRQNDSOLSXSD-MJTDIJGESA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 618.65, ALogP 2.95, HBA 8, HBD 0, PSA 125.7, QED 0.07
Compound (SMILES): Fc1ccc2c(/C=C/c3ccncc3)c[nH]c2c1
InChIKey: UJTBWNKRXRHIGU-OWOJBTEDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Fc1ccc2[nH]cc(/C=C/c3ccncc3)c2c1
InChIKey: RXOULJUHAPQWKF-OWOJBTEDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(C(N)=O)c3)c3c(N)ncnc3n2)cc1
InChIKey: KLNKQPZGZRXALH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.44, ALogP 3.11, HBA 6, HBD 2, PSA 111.02, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)nc5cc43)cc2)cc1
InChIKey: YXHLVVWBIBKYIB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.55, ALogP 3.94, HBA 6, HBD 2, PSA 101.31, QED 0.48
Compound (SMILES): CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: YAWOKJUAVYWGTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(O)C1=CC(=O)C2C=CC(O)=CC2O1
InChIKey: WTSKOSDWKCOHNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in 30 -70% (NH4)2SO4.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 208.17, ALogP 0.55, HBA 4, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): CC(C)OC(=O)c1cc(=O)c2ccc(O)cc2o1
InChIKey: FHXLPRNZCWBHPD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase (RLAR).
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 248.23, ALogP 2.06, HBA 5, HBD 1, PSA 76.74, QED 0.82
Compound (SMILES): O=C(O)c1cc(=O)c2ccc(O)cc2o1
InChIKey: QLJYPGSMODXQON-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase (RLAR).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CNc1ncnc2c1ncn2CC(=O)Nc1cccc2c1CNC2=O
InChIKey: FTGZSTSIMNDDBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.34, ALogP 0.75, HBA 7, HBD 3, PSA 113.83, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: JXUCEJOYJLAWHG-KUJURARGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1125.31
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC
InChIKey: VUGFSMBHPDZCSK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.58, ALogP 3.46, HBA 9, HBD 0, PSA 78.19, QED 0.45
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1
InChIKey: UVJQOYWVZURRCR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 3918 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.48, ALogP 2.74, HBA 8, HBD 0, PSA 78.19, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2SSc2ccccc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RDSDUGCYVSQELJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 670.86, ALogP 3.73, HBA 8, HBD 4, PSA 178.52, QED 0.16
Compound (SMILES): COC(CC#N)CC[C@@]1(C)OC(=O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21
InChIKey: PYOIDUSTERRETR-LFOWPQDGSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 445.69, ALogP 6.92, HBA 4, HBD 0, PSA 59.32, QED 0.34
Compound (SMILES): C/C(=C/CCCC#N)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: NOPMAKMFPGTZEJ-KWMKJCDBSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.66, ALogP 7.62, HBA 2, HBD 1, PSA 61.09, QED 0.28
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br
InChIKey: XMBUSLAAFNHEDA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.42, ALogP 5.94, HBA 5, HBD 0, PSA 46.84, QED 0.45
Compound (SMILES): CCC(CCOC)Nc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: LNCULDPBYGRCCU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.39, ALogP 5.24, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): O=C([O-])/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: IHQDCIUGKYKQPG-YGFGFWJRSA-L
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.35, ALogP 0.04, HBA 6, HBD 2, PSA 141.94, QED 0.55
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: VNDICCGCORGYBS-SOCRLDLMSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 486.46, ALogP 0.6, HBA 9, HBD 3, PSA 171.4, QED 0.23
Compound (SMILES): C=CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: WJTYCLQDZFRNQT-OZLKFZLXSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.37, ALogP 0.13, HBA 7, HBD 1, PSA 130.94, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(CN2CCCc3cc4[nH]cnc4cc32)cc1)N1CCNCC1
InChIKey: FCAPJECQHYHDHI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 411.53, ALogP 2.11, HBA 5, HBD 2, PSA 81.33, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XGZXVLMYFFNOBC-PKHUNSHJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 824.93, ALogP 3.67, HBA 9, HBD 8, PSA 259.11, QED 0.03
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: ULFMKFVDDHEQHV-BAKXNGGISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 825.96, ALogP 4.6, HBA 8, HBD 7, PSA 242.12, QED 0.05
Compound (SMILES): C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-]
InChIKey: JSYHCFDESCZONT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.49, ALogP 2.44, HBA 4, HBD 0, PSA 74.76, QED 0.49