lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCCCCNCCCCCCNC(=N)N
InChIKey: KEWOZJVIUAPXHW-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.47, ALogP 0.66, HBA 3, HBD 7, PSA 135.83, QED 0.14
Compound (SMILES): CCCN1CCOC(c2cccc(OC)c2)C1
InChIKey: BLVMMLMFXYKMPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cccc3cnccc23)cc1
InChIKey: NABKTWDKRIJFCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 319.41, ALogP 5.22, HBA 2, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1
InChIKey: GWTAEVKZCDFFEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 283.36, ALogP 3.64, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccccc1-c1ccc(C(=O)CBr)cc1)C(=O)O
InChIKey: VKUPXFWJLLUUQQ-XJDOXCRVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 634.44, ALogP 1.44, HBA 7, HBD 6, PSA 216.27, QED 0.12
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MKSXYEGXLQLQEF-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.57, ALogP 4.65, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: HXWLAJVUJSVENX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChIKey: RONFGUROBZGJKP-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 355.58, ALogP 2.22, HBA 3, HBD 7, PSA 135.83, QED 0.11
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc3cnccc23)cc1
InChIKey: YOZVSKHPPFPGGU-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 330.43, ALogP 5.18, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: DZLXEBWNAFQZQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Increased [Ca2+] influx in human vanilloid receptor subtype 1 expressing HEK293 cell membranes
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.36, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: HJTVQHVGMGKONQ-LUZURFALSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.36, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(C)(C)CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: NNDZBMZJIBCTOP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 495.47
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-QBGQUKIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes in unblocked condition
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): C#CC#CC(O)CCc1ccccc1-c1ccccc1CO
InChIKey: XPOQHJRCIITERH-UHFFFAOYSA-N
Target: Cytochrome P450 2C23 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24470
Assay: Inhibition of Cytochrome P450 epoxygenase in rat kidney microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.36, ALogP 2.78, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(=O)CCCCCCCC=C(Br)Br
InChIKey: REIFHOKANPSOOI-UHFFFAOYSA-N
Target: Cytochrome P450 2C23 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24470
Assay: Inhibition of Cytochrome P450 epoxygenase in rat kidney microsomes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.07, ALogP 4.52, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CCCN1CCOC(c2cccc(Cl)c2)C1
InChIKey: BHSWGNCHNWRXBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.12, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: FFRFJIZJLZXEJX-YPCIICBESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'- processing activity of HIV-1 integrase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.36, ALogP 3.07, HBA 6, HBD 3, PSA 104.06, QED 0.4
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc(N)c3)nc2)C(=O)O)CCCC1
InChIKey: JWMDFQIWVHWBES-LBAQZLPGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.62, ALogP 2.83, HBA 6, HBD 5, PSA 134.41, QED 0.27
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIKey: DWRXFEITVBNRMK-JAGXHNFQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 258.23, ALogP -2.54, HBA 7, HBD 4, PSA 124.78, QED 0.46
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: HBAZYEVCASKUKH-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 580.69, ALogP 5.85, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: LNWYZIQXVVDVCR-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.66, ALogP 5.54, HBA 5, HBD 4, PSA 142.05, QED 0.17
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-BWKNWUBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards opioid Mu receptor using [3H]DAMGO as radioligand
Measurement: Ki = 2623 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2cccc3cnccc23)cc1
InChIKey: NZFPSBFSXYEZJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 318.42, ALogP 5.22, HBA 2, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC(C(=O)OC1CCCCC1)c1ccncc1
InChIKey: ZUSBLVRUYCSEGN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 233.31, ALogP 3.06, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC(C)CC(C)OC(=O)Cc1ccncc1
InChIKey: LCGYDQQWQVOYFJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 221.3, ALogP 2.6, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)cc1)C1CC1
InChIKey: NMOWFTXQHLZDDV-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)cc1)C1CC1
InChIKey: WLLPQVLLLQINAX-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3F)C2)cc1)C1CC1
InChIKey: YFHPQEMWPYAXGG-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): N=C(N)NCCCCNC(=N)N
InChIKey: HGMDNMBBCKDWTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 172.24, ALogP -1.27, HBA 2, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: KWOIZZQFHBFDSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.3, ALogP 4.9, HBA 2, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)c2ccco2)cc1)C1CC1
InChIKey: CEIWOAFDGZPVTP-OALUTQOASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.47, ALogP 3.24, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C2)cc1)C1CC1
InChIKey: BTCOIJOGNYPDOY-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3)C2)cc1)C1CC1
InChIKey: DKTSZKSSVLOHMC-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: PIKZQAXLNLISJC-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 589.66, ALogP 6.65, HBA 3, HBD 4, PSA 98.91, QED 0.2
Compound (SMILES): CCOC(=O)c1cc(NC(=O)NC2(C(=O)NCC3(c4ccccn4)CCCCC3)CCc3[nH]c4ccccc4c3C2)cc(C(=O)OCC)c1
InChIKey: UCFBTASYEFRGCK-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 665.79, ALogP 5.98, HBA 7, HBD 4, PSA 151.51, QED 0.15
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4cc(Cl)cc(Cl)c4)CC3)c2cc1OC
InChIKey: MXVZCCAUCHDFAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.34, ALogP 4.31, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(CCO)cc1
InChIKey: GPLHVUDLDJRIJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.39, ALogP 2.91, HBA 6, HBD 3, PSA 97.19, QED 0.53
Compound (SMILES): CC(C)CCOC(=O)Cc1ccncc1
InChIKey: RDCMWUBIRHHJSF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 207.27, ALogP 2.21, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: IKQALCFUJBVZDS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 275.39, ALogP 3.77, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CS(=O)(=O)NC(=O)CCCCCCCC=C(Br)Br
InChIKey: CPIDFPWPVUQBCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C23 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24470
Assay: Inhibition of Cytochrome P450 epoxygenase in rat kidney microsomes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.15, ALogP 3.42, HBA 3, HBD 1, PSA 63.24, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@]12C
InChIKey: YXMKSVRISAZMHG-GTNSWQLSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was tested for agonist activity at the 5-hydroxytryptamine 4 receptor in the rat tunica muscularis mucosae (TMM) assay
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.85, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCNCCCCCCCN=C(N)N
InChIKey: AJYARMNKTAKAGT-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 200.33, ALogP 0.82, HBA 2, HBD 3, PSA 76.43, QED 0.29
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: FBINLPWZDBDJAV-UXHICEINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for the inhibitory activity against Sigma opioid receptor by using [3H](+)-3-PPP as radioligand in guinea pig brain
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 369.38, ALogP 5.26, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(/C)CCC1OC1(C)C
InChIKey: QVSSLEUYYYXQOL-VWRUEXRFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for the inhibition of microsomal 2,3-oxidosqualene cyclase in rat liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.73, ALogP 8.41, HBA 2, HBD 0, PSA 15.77, QED 0.14
Compound (SMILES): CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: JHWNRWTWKSNTOD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-OFVILXPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards opioid Mu receptor using [3H]DAMGO as radioligand
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): N=C(N)NCCCCCNC(=N)N
InChIKey: FIHKQNOFFQZHRM-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 186.26, ALogP -0.88, HBA 2, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1)C1CC1
InChIKey: INULYJUFVOFQOR-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.55, ALogP 3.1, HBA 5, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: AZOSVFXKJSCQGZ-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 483.61, ALogP 5.24, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)[C@@H](C)OCc2ccccc2)c1
InChIKey: BAWQUHWZYDWDIH-QDPGVEIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 513.64, ALogP 5.21, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: LQWWEIQNCBMVAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.3, ALogP 4.9, HBA 2, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(I)cc2)c1
InChIKey: ULJSRHPSSIXNKD-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 589.52, ALogP 6.46, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: FNTXTLNLTQPVBJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): Nc1ccc2c3c(cccc13)-c1ccccc1-2
InChIKey: VHGJAFIHUSTRGB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 217.27, ALogP 4.07, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): CC(C)(C(=O)OC1CCCCC1)c1ccncc1
InChIKey: KEEFXNAGBDWRRT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 247.34, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: YZVTUICBOAZLFP-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.64, ALogP 5.63, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1cccc2cnccc12
InChIKey: XEKDGMQDHSZCEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 311.77, ALogP 4.21, HBA 2, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: KPELIYBHXGTRBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: QVSSLEUYYYXQOL-HCHGGRKRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for the inhibition of microsomal 2,3-oxidosqualene-lanosterol cyclase in rat liver microsomes
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.73, ALogP 8.41, HBA 2, HBD 0, PSA 15.77, QED 0.14
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(=O)O)CCCC1
InChIKey: DFANEMLYPRPYOX-LBAQZLPGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 514.6, ALogP 3.15, HBA 7, HBD 4, PSA 151.53, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIKey: QTWMJDPXJLVBRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.19, ALogP 5.19, HBA 2, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: XNYCDEFYMIFVLX-IVYGMVBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.51, ALogP 2.53, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: MMMVHDBARFPCLX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.43, ALogP 3.91, HBA 5, HBD 4, PSA 116.78, QED 0.31
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccco4)nc23)CC1
InChIKey: YLMDJSLIPJEWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(OS(C)(=O)=O)nc23)CC1
InChIKey: XCVHMFKWHHDTMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 309.39, ALogP 1.71, HBA 5, HBD 1, PSA 75.29, QED 0.87
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(O)nc23)CC1
InChIKey: CKBSMVKHMUSXFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 231.3, ALogP 2.08, HBA 3, HBD 2, PSA 52.15, QED 0.79
Compound (SMILES): C#CCN(Cc1ccc2nc(-c3ccccc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OMRCSYFIWIVQEN-VWLOTQADSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.56, ALogP 3.28, HBA 6, HBD 4, PSA 152.69, QED 0.21
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@H]3C1C5
InChIKey: IIUUDIMDIVXVIV-ZHJCRICOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes.
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 401.51, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: JAIAMKVLKOZGKS-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 530.46, ALogP 2.63, HBA 6, HBD 4, PSA 152.69, QED 0.29
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@H]3C1C5
InChIKey: IIUUDIMDIVXVIV-DNBAHFTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 401.51, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: XNYCDEFYMIFVLX-VZHOJECDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.51, ALogP 2.53, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(N)nc23)CC1
InChIKey: LAOHESRIMKGEEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 230.31, ALogP 1.95, HBA 3, HBD 2, PSA 57.94, QED 0.79
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1
InChIKey: CSWQJKHBMACTGB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 411.47, ALogP 3.37, HBA 6, HBD 5, PSA 142.8, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: VCYDEUCPMLCHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CC(=O)Nc1cc2c(C3CCN(C)CC3)c[nH]c2cn1
InChIKey: MTYDZYJFTBKHCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4cccc(Cl)c4)CC3)c2cc1OC
InChIKey: WRVCEMQBWLVDCT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 443.96, ALogP 4.04, HBA 6, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(Cl)cc4)CC3)c2cc1OC
InChIKey: FSXLEMBSYPMQJH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.96, ALogP 4.04, HBA 6, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(=N)N)cc23)co1
InChIKey: ONSBFNASIDWXPA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 531.63, ALogP 5.75, HBA 6, HBD 3, PSA 135.48, QED 0.2
Compound (SMILES): N=C(N)c1ccc2cccc(Nc3ncccn3)c2c1
InChIKey: GRQLDCHTDNYVQI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 263.3, ALogP 2.66, HBA 4, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): CN1C(=O)C2CN(Cc3cccs3)C3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2C1=O
InChIKey: AMSYJCKYQVDRSP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 559.53, ALogP 4.51, HBA 5, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(SC)cc4)CC3)c2cc1OC
InChIKey: JUWGNZSIICNVSX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.54, ALogP 3.72, HBA 7, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): CCCc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: XFVIMVGACQCBHK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.53, ALogP 3.95, HBA 6, HBD 1, PSA 79.82, QED 0.63
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)c2cc1OC
InChIKey: MFYIDOFWFKUPLT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 1, PSA 79.82, QED 0.71
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C1C(=O)N(c3ccccc3)C(=O)C1CN2C(=O)CN1CCOCC1
InChIKey: HZJZQJCMAGYKKL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 652.59, ALogP 3.68, HBA 6, HBD 0, PSA 90.47, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N2CC3C(=O)N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3C23CCNCC3)cc1OC
InChIKey: JMTNSBHIHIHOHW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 599.53, ALogP 4.12, HBA 6, HBD 1, PSA 88.18, QED 0.41
Compound (SMILES): CC(=O)N1CCC2(CC1)C1C(=O)N(c3ccccc3)C(=O)C1CN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UYNUMQYFKIFKCA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 567.49, ALogP 4.37, HBA 4, HBD 0, PSA 78, QED 0.4
Compound (SMILES): CSCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIKey: XPAWVCVASPXXHE-GGYWPGCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 507.7, ALogP 3.4, HBA 7, HBD 4, PSA 108.39, QED 0.35
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](N)CO)C2)cc1
InChIKey: IBVAFMSEJOGFLC-RDJZCZTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.43, ALogP 0.17, HBA 6, HBD 3, PSA 104.89, QED 0.43
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)nc21
InChIKey: SCOCJRZULOAWPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.25, ALogP 4.08, HBA 7, HBD 4, PSA 154.64, QED 0.26
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OCc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: ZRBCVQXHRKQXPM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 499.57, ALogP 4.58, HBA 7, HBD 1, PSA 89.05, QED 0.4
Compound (SMILES): O=C(c1cn(Cc2c[nH]cn2)cc1-c1ccccc1)N1CCOCC1
InChIKey: MSFGEAHVKXVVHT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.4, ALogP 2.4, HBA 4, HBD 1, PSA 63.15, QED 0.8
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccccc2)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: KICVKKMBSGOHAY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 476.58, ALogP 5.07, HBA 5, HBD 0, PSA 52.29, QED 0.34
Compound (SMILES): O=C(c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: SQEDCVWGIGZFBX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.46, ALogP 3.55, HBA 4, HBD 1, PSA 63.15, QED 0.58
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CP(=O)(O)CP(=O)(O)O)cc3)nc21
InChIKey: KGTBBXMUAXGGPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 569.28, ALogP 4.95, HBA 7, HBD 4, PSA 154.64, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(P(=O)(O)O)c(P(=O)(O)O)c3)nc21
InChIKey: GNNFQNIEDVPEBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 557.22, ALogP 2.65, HBA 7, HBD 5, PSA 174.87, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC(=O)O)c(P(=O)(O)O)c3)nc21
InChIKey: XHHPUQMHNMMJCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.28, ALogP 3.31, HBA 8, HBD 4, PSA 163.87, QED 0.25
Compound (SMILES): CN(C)CCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: ODHAWBQTVBHQON-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.49, ALogP 3.66, HBA 7, HBD 2, PSA 70.9, QED 0.67
Compound (SMILES): O=P(O)(O)CP(=O)(O)CCCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: KXQJOSUYJXZIHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.43, ALogP 3.89, HBA 8, HBD 5, PSA 162.49, QED 0.21
Compound (SMILES): C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: QZKRJYITWJUYDS-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required to inhibit 50% activity of Thymidylate synthase was determined
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.45, ALogP 1.75, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](N)C2)cc1
InChIKey: PHNZBVSSQHIXIP-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 262.35, ALogP 1.69, HBA 4, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: DXVFIKXMKWRGPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 271.36, ALogP 2.94, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: RUJUSCZEDDAGAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3cnc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: XDVPDQGJTQDXRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Cn1cncc1Cn1cc(C(=O)N2CCOCC2)c(-c2cccc3ccccc23)c1
InChIKey: SFPGSGWLJOJIDY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.48, ALogP 3.56, HBA 5, HBD 0, PSA 52.29, QED 0.53
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)c2cc1OC
InChIKey: BVFYPXLAWPVNTJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.89, ALogP 3.65, HBA 6, HBD 1, PSA 79.82, QED 0.68
Compound (SMILES): CCCCOC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: GLHCMRRMBLASQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.61, ALogP 3.69, HBA 7, HBD 2, PSA 96.13, QED 0.36
Compound (SMILES): N#Cc1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: FMCRANLYZLAXGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.51, ALogP 2.61, HBA 6, HBD 2, PSA 93.62, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: PECNGMJVFOGIBW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 549.72, ALogP 3.33, HBA 7, HBD 3, PSA 125.04, QED 0.2
Compound (SMILES): O=C(Cc1ccncc1)OC1CCCCC1
InChIKey: NSUUATIRTFQGHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 219.28, ALogP 2.5, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): CCCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIKey: FLYBPKUINQCIHV-GFOWMXPYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.66, ALogP 3.84, HBA 6, HBD 4, PSA 108.39, QED 0.36
Compound (SMILES): CN(C)CCCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)nc21
InChIKey: IRTJEGHEFGQHOM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 626.37, ALogP 4.49, HBA 8, HBD 4, PSA 157.88, QED 0.18
Compound (SMILES): CCC(C)(C)SC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: CLYAIFXQXWNSNY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.38, ALogP 2.75, HBA 3, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: KVCLASFFEYSLKL-DJJJIMSYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for Src protein tyrosine kinase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 556.43, ALogP 3.08, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC(O)C2
InChIKey: PYCYYSWVRAEADT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in monkey red blood cell
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 214.27, ALogP 1.67, HBA 3, HBD 2, PSA 59.14, QED 0.7
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: CLSJNXXMIVKULC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.61, ALogP 5.15, HBA 7, HBD 1, PSA 100, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccccc13)CC(O)CC2
InChIKey: WGAVIJGEWZDOOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in monkey red blood cell
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 214.27, ALogP 1.67, HBA 3, HBD 2, PSA 59.14, QED 0.7
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C)no2)N3C)cc1
InChIKey: JWOFBAPJYPWTNI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.27, QED 0.84