lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccc(Br)cc2c1
InChIKey: VUJUKPADIHZTDG-BOYOMHKPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.34, ALogP 3.35, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2
InChIKey: ZSMRRZONCYIFNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 195.26, ALogP 3.53, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCN(CC(O)COc2ccc(Cl)cc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: LZRJWFJEAUSNDC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 562.03, ALogP 4.89, HBA 5, HBD 2, PSA 65.04, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccccc2)N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)cc1
InChIKey: MKEWYBFIYZBBHN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 524.06, ALogP 3.88, HBA 6, HBD 2, PSA 74.27, QED 0.4
Compound (SMILES): O=C1Nc2ccc(F)c(Cl)c2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1
InChIKey: ZWFRSEVTEKENQN-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.7, ALogP 3.82, HBA 2, HBD 2, PSA 54.02, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: ZEYNUKRJRKEXAK-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 332.68, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): O=C1Nc2ccc(F)cc2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1
InChIKey: LETWGSIXDKIECS-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2ccccc2OC1
InChIKey: SJQVINWPPHUDDQ-CRLUXQHQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.43, ALogP 1.59, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(CNC(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1
InChIKey: URQWJWPHOBMLGB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.64, ALogP 3.23, HBA 7, HBD 2, PSA 83.5, QED 0.38
Compound (SMILES): O=P(O)(O)Cc1cc(O)nc2cc(Cl)ccc12
InChIKey: IEPYBIVTDPNYON-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity at glycine co-agonist site of rat NMDA receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.61, ALogP 2.27, HBA 3, HBD 3, PSA 90.65, QED 0.73
Compound (SMILES): CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cn(C(=O)OCc2ccccc2)c2ccccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: BRSMPEQXPMALJX-CHXZROHQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.53, ALogP 4.81, HBA 7, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCOC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: WCPQPADGUVLIDR-UCFFOFKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 381.46, ALogP 3.63, HBA 7, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): COC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: ALLSUGWAFKQBQJ-BUSXIPJBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.43, ALogP 3.24, HBA 7, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(Oc3ccc(F)cc3)cc21
InChIKey: CXQSUCQDSBTFGO-XADRRFQNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 490.56, ALogP 5.08, HBA 7, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): Cc1c(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc2n1C(=O)N1CCOCC1
InChIKey: YJSCNSZVHGNBAU-HXBUSHRASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.54, ALogP 3.23, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccc(F)cc3)cc21
InChIKey: JJYJIAAMRPWUNA-ZZHFZYNASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 504.59, ALogP 4.87, HBA 7, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): CS(=O)(=O)O.Nc1cc2[nH]c(N)nc2c(O)n1
InChIKey: YSMOZLFCAGUELX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for inhibition of purine nucleoside phosphorylase using human erythro lysate
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 165.16, ALogP -0.17, HBA 5, HBD 4, PSA 113.84, QED 0.43
Compound (SMILES): O=P(O)(O)Cc1cc(O)nc2cc(Cl)cc(Cl)c12
InChIKey: AYZOKXYLOAJUTJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity at glycine co-agonist site of rat NMDA receptor
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 308.06, ALogP 2.92, HBA 3, HBD 3, PSA 90.65, QED 0.74
Compound (SMILES): CC(=O)Oc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC(C)=O)c4n3C)n(C)c12
InChIKey: LJJMQOMCMBZYNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): CC(C)=CCN1CCC2(CCc3ccccc32)CC1
InChIKey: ULBZOYYHHRLQMV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.41, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1ccc2ccn(C(=O)[C@@H]3CSC(c4cccnc4)N3)c2c1
InChIKey: QKVJFJDLRXKYTN-AJZOCDQUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.5, ALogP 4.31, HBA 6, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): O=C(O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: ZDMRFSOUOXHXGY-LMRQYGRXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 387.44, ALogP 2.23, HBA 5, HBD 4, PSA 120.25, QED 0.25
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CC(C)C)CC2)cc1
InChIKey: NMTPIRAMYOPHIO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 374.57, ALogP 4.49, HBA 4, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2CC[C@H](/C=N/NC(=O)Nc3cccc(Cl)c3)[C@H]2C1
InChIKey: WAYQSWIUNSEWNI-GWHFVBSSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 403.91, ALogP 5.06, HBA 3, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DCPYFXNPRQTWHH-CTNGQTDRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.47, ALogP 2.31, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N4CCCC4)C3=O)cc2)c2ccccc2n1
InChIKey: FDOUDYUDNHWREP-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.56, ALogP 3.44, HBA 6, HBD 2, PSA 95, QED 0.4
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cnccn4)CC3)c2)cc1
InChIKey: WVEQYQHSBOYABA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CSc1c(C(=O)Nc2ccccc2)c2ccccc2n1C
InChIKey: NSWAGYPTXMCALG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.39, ALogP 4.15, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21.O=C(O)C(=O)O
InChIKey: JEEVWDDIGIFPGO-IFTYMYFCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.6, ALogP 4.73, HBA 7, HBD 1, PSA 76.46, QED 0.4
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: OCWWFSWSVBBJST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.44, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)CC2)nc1
InChIKey: QXZPWTDAFDMNAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3Cc3ccccc3-4)CC2)nc1
InChIKey: SRKMMWQNEAUSLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: CQTUBBGJACSDPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4F)CC3)c2)cc1
InChIKey: YQZMYCFYXGYDEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC)c4n3C)n(C)c12
InChIKey: AHAJMDDSMVHMGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CCCC)CC2)cc1
InChIKey: CWMROIPYLYIONF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 374.57, ALogP 4.64, HBA 4, HBD 0, PSA 32.78, QED 0.37
Compound (SMILES): O=C([C@@H]1CSC(c2cccnc2)N1)n1ccc2ccc(OCc3ccccc3)cc21
InChIKey: SEQSKZVQTFKVET-BBQAJUCSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.52, ALogP 4.66, HBA 6, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): O=C(O)CC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: IWQCLWMWPCMOBY-XOBWRUORSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.44, ALogP 2.99, HBA 4, HBD 4, PSA 111.02, QED 0.35
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: XWOZMTAARRXLLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.55, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccn3C)CC2)cc1
InChIKey: CJXQVUBYAQWRHD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 425.57, ALogP 4.02, HBA 5, HBD 0, PSA 54.78, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3occc3C)CC2)cc1
InChIKey: KUPWVSPABUWQQB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.56, ALogP 4.58, HBA 5, HBD 0, PSA 62.99, QED 0.39
Compound (SMILES): C[C@@H]([C@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1=O)N(O)C=O
InChIKey: VJDIWGRVXNTKIX-HNAYVOBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.41, ALogP 2.85, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: GZGINHDPANJTJY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 412.53, ALogP 4.27, HBA 5, HBD 0, PSA 62.99, QED 0.41
Compound (SMILES): Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: HSIMYBORWJJPOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): O=C(O)CC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: PNFMXOZDPUNHNN-NSNHACAGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.33, ALogP 4.3, HBA 4, HBD 4, PSA 111.02, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: CEWRFQBBMGBXHH-KSIKNUOKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.35, ALogP 4.69, HBA 4, HBD 4, PSA 111.02, QED 0.21
Compound (SMILES): Cc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(C)c4n3C)n(C)c12
InChIKey: YZZFXHMKRBCTSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: ULDPDJYUQOVMMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.53, ALogP 6.23, HBA 4, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: INZGZBABHYINRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): CCn1c(N2CCNCC2)nc2ccccc21
InChIKey: LQERTCSWJVMEIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 1.47, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): CCS(=O)(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: SDJLWIFRZRMKAI-UCFFOFKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.51, ALogP 2.82, HBA 7, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): Cc1n[nH]c2cc3[nH]nc(C)c3cc12
InChIKey: UXLCQXLOUGZAPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.22, ALogP 2.06, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CCC)CC2)cc1
InChIKey: YNNQILILZIBLOF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 360.54, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(Cl)cc21
InChIKey: YPAZDKWHXDCABK-UCFFOFKASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 414.92, ALogP 3.81, HBA 6, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: XLVKBPQKZJXGKJ-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 499.7, ALogP 2.98, HBA 5, HBD 5, PSA 110.69, QED 0.28
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: YBAUCGTYXKRKDX-VRDFFRDUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: XOFHGQOZQJBUFN-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3sccc3Cl)CC2)cc1
InChIKey: FFIKBIOXICZKHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 463.04, ALogP 5.39, HBA 5, HBD 0, PSA 49.85, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: IWJGMNXHWPYORN-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCn1nc(C)c2cc3c(C)nn(CC)c3c(C)c21
InChIKey: RLAUKBPMLLPAJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.35, ALogP 3.35, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): CCCn1nc(C)c2cc3c(C)nn(CCC)c3cc21
InChIKey: CBKQPKOXVRJSHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 270.38, ALogP 3.82, HBA 4, HBD 0, PSA 35.64, QED 0.72
Compound (SMILES): O=C(O)COC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccccc3)[C@H]2C1
InChIKey: ZDMRFSOUOXHXGY-APTREBCCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.44, ALogP 2.23, HBA 5, HBD 4, PSA 120.25, QED 0.25
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1
InChIKey: USLKPRXFSNEHRG-CZVJUVATSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.46, ALogP 3.29, HBA 6, HBD 4, PSA 154.16, QED 0.16
Compound (SMILES): O=C(O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: SKIPWTBNIZVKIC-LUIAGQEUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.33, ALogP 3.54, HBA 5, HBD 4, PSA 120.25, QED 0.22
Compound (SMILES): O=C(O)CC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: PNFMXOZDPUNHNN-ISRMBQKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.33, ALogP 4.3, HBA 4, HBD 4, PSA 111.02, QED 0.3
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: NQWIESOLCWAUTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccc(C)s3)CC2)cc1
InChIKey: VJAQRKGFVIGFJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.63, ALogP 5.05, HBA 5, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): O=C(O)COC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3cccc(Cl)c3)[C@H]2C1
InChIKey: IEPSHEPVZPHRKS-VBFOXOFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 421.88, ALogP 2.88, HBA 5, HBD 4, PSA 120.25, QED 0.23
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: WCHWFNCOZFCZSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): Cc1nn(C)c2c(C)c3c(cc12)c(C)nn3C
InChIKey: MWLVLFZSMMFGPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: In vitro binding affinity to Adenosine A1 receptor of rat cerebral cortical membranes using 1 nM [3H]PIA
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 228.3, ALogP 2.39, HBA 4, HBD 0, PSA 35.64, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(OC(C)=O)cccc3n1C)n2C
InChIKey: AURYYBJWNGTKQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3c(Cl)cccc3n2C)c(C(=O)Nc2ccccc2)c2c(Cl)cccc21
InChIKey: BLTLMFALRUNXKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): COc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(OC)cccc3n1C)n2C
InChIKey: MCAHNIWHTWDORH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)[C@@H]1CSC(c3cccnc3)N1)c(C)n2C(=O)N1CCOCC1
InChIKey: KFCYWWRQFQZMCW-HSTJUUNISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.56, ALogP 3.54, HBA 7, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CN[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)C(C)C
InChIKey: XSLVAIIZNFBGBI-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.55, ALogP 2.44, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)n2C1CC1
InChIKey: FMLVXBNJACPTIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 242.33, ALogP 1.78, HBA 4, HBD 1, PSA 33.09, QED 0.87
Compound (SMILES): CCCn1c(N2CCNCC2)nc2ccccc21
InChIKey: XDHIOZBDJAHMKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 1.86, HBA 4, HBD 1, PSA 33.09, QED 0.89
Compound (SMILES): c1ccc2c(c1)ccc1c(N3CCNCC3)nc3ccccc3c12
InChIKey: SNTSURDZDJIQHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.4, ALogP 3.95, HBA 3, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): O=C(O)CCC/C=C1\C[C@H]2CC[C@H](/C=N/NC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1
InChIKey: LBFCONLHNBQCSW-LXSAWKNHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.46, ALogP 4.32, HBA 5, HBD 3, PSA 133.93, QED 0.19
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(C)c3)cc2)CC1
InChIKey: CHEGJFNZXABNBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.51, ALogP 3.77, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: VMZMMCADYHQFBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 452.6, ALogP 4.76, HBA 5, HBD 0, PSA 59.08, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(OC)cc3)cc2)CC1
InChIKey: NQLCAHXYVYXKBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.51, ALogP 3.47, HBA 6, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): Cn1c(SSCc2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: KFXYCDPZWVGSPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.56, ALogP 6.37, HBA 4, HBD 1, PSA 34.03, QED 0.38
Compound (SMILES): O=C(O)CC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3cccc(Cl)c3)[C@H]2C1
InChIKey: HCYPSQCFFZTSLP-OBJRLSRPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.88, ALogP 3.65, HBA 4, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: XIDMFZPTPXURCO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 428.6, ALogP 4.74, HBA 5, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3cccc(Cl)c3)[C@H]2C1
InChIKey: VKDXWBLPYDZMKJ-WQAWNFNJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.91, ALogP 4.04, HBA 4, HBD 4, PSA 111.02, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)N4CCOCC4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YYHIIRGQRSUJIF-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 533.59, ALogP 2.39, HBA 7, HBD 3, PSA 133.33, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)C(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: VOKDMWUXBXSQQZ-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 504.59, ALogP 3.51, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCCOC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: RGHQIKPHUVHVFH-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.59, ALogP 3.88, HBA 7, HBD 3, PSA 130.09, QED 0.21
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC)cc4n3C)n(C)c2c1
InChIKey: RDOOVEMEWGTJTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: UAFWEWMUOVIYPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 386.54, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): O=C(O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1
InChIKey: OUQVAHLLYCNESF-JJCIBTSKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.43, ALogP 2.14, HBA 7, HBD 4, PSA 163.39, QED 0.16
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C(C)C)CC2)cc1
InChIKey: UVFIYINSVIEJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 388.55, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): N[C@H](Cc1cc2ccccc2s1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: DRCFWAFIBAFOCV-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.66, ALogP 3.98, HBA 6, HBD 1, PSA 75.87, QED 0.34
Compound (SMILES): N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: BWVYMOZIPOAYMY-MUUNZHRXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 485.63, ALogP 3.92, HBA 5, HBD 1, PSA 75.87, QED 0.35
Compound (SMILES): O=C1C[C@@H](N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)N1
InChIKey: FDVYBGCVXDDGND-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 357.45, ALogP 1.51, HBA 5, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): c1ccc2c(c1)OCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIKey: UUHGENRJAPGWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.39, ALogP 3.2, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): O=C(O)CC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N/NC(=O)Nc3cccc(Cl)c3)[C@H]2C1
InChIKey: HCYPSQCFFZTSLP-YCBRJQAISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 405.88, ALogP 3.65, HBA 4, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): O=C(O)CCC/C=C1/C[C@H]2CC[C@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIKey: QXNRYEBZYAXVKN-CNPZLSCOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit blood platelet aggregation of human platelet-rich plasma induced by TP-receptor agonist U 46619
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.36, ALogP 5.72, HBA 3, HBD 3, PSA 90.79, QED 0.22
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1
InChIKey: KHZRTZHBWKCJRA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 521.46, ALogP 6.32, HBA 2, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): CC1c2ccccc2NCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KFUYJHQXQLVYOZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.41, ALogP 5.76, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1
InChIKey: ATSBEQRAHBGVJJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for affinity against NK-1(Neurokinin-1) receptor expressed as pKi
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 4.28, HBA 2, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@@H]3CCN3)CC2)cc1)C1CC1
InChIKey: KMEARAZYHMRMGA-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.48, ALogP 1.55, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)/C=C/c3cccnc3)cc2)CC1
InChIKey: OHFUDGRGQOZMIF-IZZDOVSWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 423.51, ALogP 3.52, HBA 6, HBD 0, PSA 71.97, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: AXBLTMLEOPOZQK-DIMJTDRSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 415.54, ALogP 3.21, HBA 7, HBD 1, PSA 81.06, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C([C@@H]1CSC(c2cccnc2)N1)n1ccc2cccc(OCc3ccccc3)c21
InChIKey: SSGGXGQVFBUBJW-HAABMKSFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.52, ALogP 4.66, HBA 6, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CCC)CC2)cc1
InChIKey: AWRHPMGJQNISSW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 388.55, ALogP 4.16, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: ZYDYAOTXGMFSHO-DIMJTDRSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.51, ALogP 4.41, HBA 7, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): Cc1c(OCc2ccccc2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LAXBVILKGSPZJK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.4, ALogP 3.52, HBA 5, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): Cc1cc2c(=O)cc(N3CCOCC3)oc2c(C)c1OCCN1CCN(C)CC1
InChIKey: IXLNEGBKKZLNNR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.51, ALogP 1.87, HBA 7, HBD 0, PSA 58.39, QED 0.76
Compound (SMILES): CCCc1c(OCCN2CCN(C)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: RCXPHXDOTZOIIV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 415.53, ALogP 2.21, HBA 7, HBD 0, PSA 58.39, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: OQNVYYULCJAYNB-FEWNNGCESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 761.88, ALogP 6.69, HBA 6, HBD 5, PSA 154.41, QED 0.07
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(F)c3F)cc2)CC1
InChIKey: GNMIPEYDMWERLO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.47, ALogP 3.74, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: JAUZYQXKUMRTOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.48, ALogP 3.6, HBA 5, HBD 0, PSA 59.08, QED 0.49