lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AHCOOGMIZVMEKD-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 622.77, ALogP 6.77, HBA 7, HBD 1, PSA 108.51, QED 0.15
Compound (SMILES): CC(C)CC(CP(=O)(O)C(N)CCc1ccccc1)C(=O)O
InChIKey: NZXLYBZSLDXCGM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity towards aminopeptidase N (APN) from pig kidney
Measurement: Ki = 1006 nM (pChEMBL 6)
Descriptors: MW 327.36, ALogP 2.92, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): Cc1cc2c(OC[C@H](O)CN3CC[C@@H](c4ccc5occc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: XWEQLRPOGNKSDB-CZTZKLFOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 418.54, ALogP 5.23, HBA 4, HBD 2, PSA 61.63, QED 0.45
Compound (SMILES): CC(C)CC(N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity towards aminopeptidase N (APN) from pig kidney
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 167.14, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1
InChIKey: ZEYYDOLCHFETHQ-JOCHJYFZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells assessed as inhibition of LTB4 formation preincubated for 5 mins followed by calcium ionophore A23187 addition and measured after 6 min by HPLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.44, ALogP 5.17, HBA 3, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCCNC1=NCCCN1)O2
InChIKey: ZBWDRJBBOGZQBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.45, ALogP 1.69, HBA 5, HBD 3, PSA 57.68, QED 0.67
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
InChIKey: QVSXOXCYXPQXMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 302.42, ALogP 1.3, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): CC(C)CC(N)P(=O)(O)CCC(=O)O
InChIKey: POFXTQBIQZMTFG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity towards aminopeptidase N (APN) from pig kidney
Measurement: Ki = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 223.21, ALogP 1.06, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STVSJGZHUJJREA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)C2
InChIKey: GQOKECFRMTWTNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.45, ALogP 1.71, HBA 4, HBD 3, PSA 48.45, QED 0.7
Compound (SMILES): c1ccc2c(c1)CC(CNCCCNC1=NCCCN1)O2
InChIKey: YGMSBNKOIOWIGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.39, ALogP 0.91, HBA 5, HBD 3, PSA 57.68, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: JROBWQZZQGDCLF-QNGOZBTKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): c1ccc2c(c1)CCC(CNCCNC1=NCCCN1)O2
InChIKey: FKZNAPFOWQIIQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.39, ALogP 0.91, HBA 5, HBD 3, PSA 57.68, QED 0.71
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCCCNC1=NCCCN1)O2
InChIKey: FGWYYRTVGNYTGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.48, ALogP 2.08, HBA 5, HBD 3, PSA 57.68, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
InChIKey: BSFGRDSSZQRZRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): COc1cccc2c1OC(CNCCCNC1=NCCCN1)CC2
InChIKey: WBQWCPFFDGOASI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1
InChIKey: IEDHIXOGGAHSLI-JCMHNJIXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)c1
InChIKey: FUXHNAHZJZOIIP-JCMHNJIXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
InChIKey: HXMIZAHWHGHSRG-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human Glutathione reductase was determined
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 520.05, ALogP 6.37, HBA 5, HBD 2, PSA 80.32, QED 0.17
Compound (SMILES): Cc1cc2c(OC[C@H](O)CN3CC[C@@H](c4cccc5sccc45)C[C@@H]3C)cccc2[nH]1
InChIKey: BOTRUCAWYZGOIG-XUVXKRRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JDCGTCRTLUOWTP-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 384.82, ALogP -0.1, HBA 10, HBD 4, PSA 128.79, QED 0.53
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): Fc1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
InChIKey: NBYUCCWAUNRLOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.41, ALogP 1.44, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)NCc3ccccc3)c2c1
InChIKey: OTXFORIDNRCPAX-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human Glutathione reductase was determined
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 434.93, ALogP 4.96, HBA 4, HBD 3, PSA 75.28, QED 0.28
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XETGFITVYCWVGB-KDJFERLWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 567.09, ALogP 5.88, HBA 7, HBD 2, PSA 117.3, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(N)=O
InChIKey: XHTPNLWJKHXMSN-UBLLTGQXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 872, ALogP -1.12, HBA 10, HBD 12, PSA 360.78, QED 0.02
Compound (SMILES): Nc1c(Cl)cc(C(=O)N[C@@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: RZYIIEGPJPMBOE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 321.81, ALogP 1.68, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](NC(=O)NC(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: CQUBYVBAVDFISD-MDQASCPGSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 425.58, ALogP 1.45, HBA 5, HBD 5, PSA 98.74, QED 0.41
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: BVEZVWDJQNJONB-OHRKKDJYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.56, ALogP 1.51, HBA 5, HBD 4, PSA 86.71, QED 0.49
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cccc2c1OCC2
InChIKey: KFFIHMWULIQCHP-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: CACGBSVXIXSELL-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 577.77, ALogP 6.83, HBA 5, HBD 2, PSA 74.16, QED 0.22
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCCCN2CCCCC2)c2c1CCO2
InChIKey: GCMVERBHWCIKRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 337.85, ALogP 2.46, HBA 4, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): Nc1c(Cl)cc(C(=O)OCCCN2CCCCC2)c2c1CCO2
InChIKey: YDCBUAICJZTMGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 338.84, ALogP 2.89, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CC1(CNCCCNC2=NCCCN2)CCc2ccccc2O1
InChIKey: ZWEWVHDANSGTHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.45, ALogP 1.69, HBA 5, HBD 3, PSA 57.68, QED 0.7
Compound (SMILES): c1cnc(NCCNCC2CCc3ccccc3O2)nc1
InChIKey: CJXUXTHPYZFZPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 284.36, ALogP 1.87, HBA 5, HBD 2, PSA 59.07, QED 0.79
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KADUIVAIJUZKJS-KDJFERLWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 532.64, ALogP 5.23, HBA 7, HBD 2, PSA 117.3, QED 0.2
Compound (SMILES): Nc1c(Cl)cc(C(=O)N[C@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: RZYIIEGPJPMBOE-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.81, ALogP 1.68, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): Nc1ncccn1
InChIKey: LJXQPZWIHJMPQQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 95.11, ALogP 0.06, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIKey: QKXPAKQCFJVAFI-NRFANRHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.64, ALogP 3.2, HBA 7, HBD 1, PSA 71.74, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MGWAYCITAYXPEZ-FFHRXNJASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 768.88, ALogP -0.07, HBA 8, HBD 9, PSA 262.16, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XUTYIKZHTPPGMX-NPIMDBKXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 787.92, ALogP -0.98, HBA 8, HBD 10, PSA 297.88, QED 0.07
Compound (SMILES): CCc1ccc2c(c1)OC(CNCCCNC1=NCCCN1)CC2
InChIKey: LLCUWOGFLPVSHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.48, ALogP 1.86, HBA 5, HBD 3, PSA 57.68, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIKey: RVVDMLSNAOCSHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.44, ALogP 5.59, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC1(C)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: VKUCTHVTLJBHDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.45, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\C(O)CCC/C=N/O
InChIKey: YJXFWWJYVYDIHW-CKPPQRSSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase was evaluated in human polymorphonuclear leukocytes stimulated by calcium ionophore A-23187 for formation of LTB4
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.46, ALogP 5.17, HBA 3, HBD 2, PSA 52.82, QED 0.12
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)N[C@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: BWZIVCZPLOWYGH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.36, ALogP 1.03, HBA 4, HBD 2, PSA 67.59, QED 0.8
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2
InChIKey: NYNPDVHTKWVOLU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.79, ALogP 2.1, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Binding constant for MAPKAPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): COc1cc(N)c(I)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FZPKLJVFRJJYHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor in whole rat brain using (S)-[125I]-zacopride as the radioligand.
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 401.25, ALogP 1.71, HBA 4, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Clc1ccc(NCCCNCC2CCc3ccccc3O2)nn1
InChIKey: UOBLDBABGSURQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 332.84, ALogP 2.92, HBA 5, HBD 2, PSA 59.07, QED 0.76
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1cnccn1)O2
InChIKey: AYEIBIYQJYHJIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 298.39, ALogP 2.26, HBA 5, HBD 2, PSA 59.07, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CCSNUTWWOMOIBR-GSPXPSQGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 902.03, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-GSPXPSQGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
InChIKey: GJRZCFOMLZOBHT-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human Glutathione reductase was determined
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 492, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YQTAOHSPORUWMC-WUVHBKSUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 594.71, ALogP 6.04, HBA 7, HBD 2, PSA 117.3, QED 0.18
Compound (SMILES): CC(C)C1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1
InChIKey: OXDMFICMRHFYME-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 649.84, ALogP 6.18, HBA 6, HBD 3, PSA 130.6, QED 0.12
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCCN2CCCCC2)c2c1CCO2
InChIKey: QBZBLRJAZOSJRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 323.82, ALogP 2.07, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: RLVXKBWSOQJYMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 365.91, ALogP 3.1, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CC(OCc1ccccc1)[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: FBLCORIGBOTKPH-KHMGXFTDSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.52, ALogP 1.44, HBA 5, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): CCCC[N+]12CCC(CC1)[C@H](NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2.[Br-]
InChIKey: DRSOPXDHNPRCPL-RUQHVANUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 378.92, ALogP 3, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): Nc1c(Cl)cc(C(=O)O[C@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: QUSHSFRRPJRJKS-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 322.79, ALogP 2.11, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CNC(=O)[C@@H]1CCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: CFUYAVWBVRZFLA-OTWHNJEPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1ccncn1)O2
InChIKey: UXYGJIVNFBVSQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.39, ALogP 2.26, HBA 5, HBD 2, PSA 59.07, QED 0.77
Compound (SMILES): c1ccc(NCCCNCC2CCc3ccccc3O2)nc1
InChIKey: BHFRJLAPJAERKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 297.4, ALogP 2.87, HBA 4, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2
InChIKey: HBRJBAGDRHEREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 288.39, ALogP 0.91, HBA 5, HBD 3, PSA 57.68, QED 0.68
Compound (SMILES): Nc1c(Cl)cc(C(=O)OCCN2CCCCC2)c2c1CCO2
InChIKey: QERVNKHJBLSIHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.81, ALogP 2.5, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: IXXTXCSTYLTTPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 366.89, ALogP 3.53, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: ASPBFSRVAPVCDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 275.76, ALogP 3.7, HBA 4, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: XTLYDYMVKAGVIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIKey: RWNBBYLXHVHOBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.43, ALogP 4.84, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIKey: BNJPDXSGSITYAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.47, ALogP 4.88, HBA 2, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): Nc1c(Cl)cc(C(=O)O[C@@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: QUSHSFRRPJRJKS-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.79, ALogP 2.11, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2c1OCC2
InChIKey: KFFIHMWULIQCHP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCCC1)O2
InChIKey: KBUPSGWETRVTGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 301.43, ALogP 2.53, HBA 4, HBD 2, PSA 45.65, QED 0.79
Compound (SMILES): c1cnc(NCCCNCC2CCc3ccccc3O2)nc1
InChIKey: UBKPEZPIHJFKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.39, ALogP 2.26, HBA 5, HBD 2, PSA 59.07, QED 0.77
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1
InChIKey: JEZMYAZTGNMODX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 621.78, ALogP 5.68, HBA 6, HBD 3, PSA 130.6, QED 0.14
Compound (SMILES): c1ccc2c(c1)NCC(CNCCCNC1=NCCCN1)O2
InChIKey: ZGEVFWPCYPHMFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 0.78, HBA 6, HBD 4, PSA 69.71, QED 0.58
Compound (SMILES): CCCC[N+]12CCC(CC1)[C@@H](NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2.[Br-]
InChIKey: DRSOPXDHNPRCPL-LXHQAAJQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 378.92, ALogP 3, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)O2
InChIKey: VCIKPQPFJYKGHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 280.75, ALogP 3.16, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)O2
InChIKey: UNNABHWRKRTYKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 264.3, ALogP 2.65, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@@H]2CN3CCC2CC3)cc(Cl)c(N)c1I
InChIKey: ORXSRBCOMNTIRE-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was tested for its binding affinity towards 5-HT-3 receptor in whole rat brain using (S)-[125I]-zacopride as the radioligand.
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 435.69, ALogP 2.36, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)CCC/C=N/O
InChIKey: YJXFWWJYVYDIHW-OOQWANPTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase was evaluated in human polymorphonuclear leukocytes stimulated by calcium ionophore A-23187 for formation of LTB4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 305.46, ALogP 5.17, HBA 3, HBD 2, PSA 52.82, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2
InChIKey: NYNPDVHTKWVOLU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.79, ALogP 2.1, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CNC(=O)[C@@H]1CCCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LKMAUWKMMZAHHV-ZCNNSNEGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): COC(=O)CNC(=O)C(=O)OC
InChIKey: BNJOZDZCRHCODO-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG tagged human TET2 catalytic domain (1129 to 2002 residues) expressed in human U2OS cells assessed as reduction in 5-hydroxymethylcytosine level incubated for 24 hrs by immunofluorescence analysis
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 175.14, ALogP -1.55, HBA 5, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2
InChIKey: NQIZOXPPUYQOQV-QNGOZBTKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.49, ALogP 5.07, HBA 2, HBD 3, PSA 82.19, QED 0.51
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)O2
InChIKey: WOXYISRTCDNTFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.2, ALogP 3.27, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccccc1)O2
InChIKey: VEWNLDNSIXATRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 2.51, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](NC(=O)C(CS)Cc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O
InChIKey: ZNARJYBXPNSEKX-MABNFEJOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.66, ALogP 3.18, HBA 5, HBD 4, PSA 86.71, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCN3CC4CCCN4C3)CC2)c1
InChIKey: ULXMKKGPHSIOGI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.47, ALogP 2.96, HBA 4, HBD 0, PSA 12.96, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)N[C@@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: BWZIVCZPLOWYGH-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 1.03, HBA 4, HBD 2, PSA 67.59, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CC3CCCN3C2)CC1
InChIKey: YWCWBHPLDXEKQX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 344.5, ALogP 1.94, HBA 5, HBD 0, PSA 22.19, QED 0.78
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: QPXBSLSYKHMQGZ-XHSDSOJGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 428.53, ALogP 1.03, HBA 6, HBD 4, PSA 137.07, QED 0.39
Compound (SMILES): CNC(=O)[C@@H]1CCCCNCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VOBIZCCABUHCMX-ZNMIVQPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 370.49, ALogP 0.55, HBA 5, HBD 5, PSA 119.56, QED 0.37
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JZHXLYHEWUWHQL-LVYIWIAJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 632.63, ALogP 7.83, HBA 5, HBD 2, PSA 74.16, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: KKAHSDTTXJNVBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.52, ALogP 0.26, HBA 10, HBD 0, PSA 89.78, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: KPJZJSWNHXZALM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.49, ALogP 1.11, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.6, ALogP 4.05, HBA 6, HBD 1, PSA 68.5, QED 0.43
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NSKBAKJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity of [3H]citalopram for serotonin transporter in monkey
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): OC[C@H](NC1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: VPZGVIBJHBLZSH-UQTORGHUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d receptor
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 480.56, ALogP 3.56, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccccc2C(=O)c2ccccc2)CC1
InChIKey: YIDDBTYWZHOSLL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 429.56, ALogP 4.55, HBA 5, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SNTVGVURAAEEMQ-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 386.8, ALogP -1.25, HBA 11, HBD 4, PSA 138.02, QED 0.47
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COC(=O)CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: CDYDGQKJBVWOML-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.33, ALogP 2.65, HBA 5, HBD 2, PSA 88.1, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2ccccc2C(=O)N(C)C)CC1
InChIKey: AWQSDGXLSKTXKZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 413.59, ALogP 3.7, HBA 5, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: The binding affinity towards 5-hydroxytryptamine 1A receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: TVHNMQFVUGWIID-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.5, ALogP 1.47, HBA 6, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): O=C(CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CCCCC1
InChIKey: CJSUCKSZFYSKBS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.47, ALogP 3.93, HBA 4, HBD 3, PSA 90.9, QED 0.58
Compound (SMILES): CN(C(=O)CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: OPXJIJPVHIVMBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.49, ALogP 4.27, HBA 4, HBD 2, PSA 82.11, QED 0.63
Compound (SMILES): O=C(O)CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: SBROBXGDSYTTES-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.3, ALogP 2.57, HBA 4, HBD 3, PSA 99.1, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: FHSRUXRMSRJDQV-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.41, ALogP 2.03, HBA 3, HBD 3, PSA 105.05, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OTPTUJAELRXPIR-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.38, ALogP -0.75, HBA 10, HBD 4, PSA 128.79, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OZAXJINUJRJQJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 2.799 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.57, ALogP 0.86, HBA 10, HBD 0, PSA 80.77, QED 0.53