lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: SGCCSWTTWBPHMW-URWDCWSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 732.98, ALogP 3.74, HBA 10, HBD 4, PSA 159.55, QED 0.09
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)cc(O)nc1C
InChIKey: RTHOWUMMDRBMHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.4, ALogP 4.43, HBA 3, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): COC(=O)NC1CCc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2CC1
InChIKey: NLYURQFDYAGQOK-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.53, ALogP 6.54, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): CCCC(CCC)c1nc2c(=O)n(CCC)c(=O)n(CCC)c2[nH]1
InChIKey: BRBRZOYKFSNBNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 334.46, ALogP 3.39, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCCCC3)c3ccccc23)cc1
InChIKey: RTGVWXYTMRGERL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.7, ALogP 7.14, HBA 5, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): Nc1c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccccc12
InChIKey: XZSJDMCGNCINRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.65, ALogP 4.43, HBA 7, HBD 2, PSA 74.49, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1[nH]nc2ccccc12
InChIKey: FHVURUHIMBFDDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.57, ALogP 3.5, HBA 6, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): CC1(C)CN(CCCc2ccccc2)CCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: PMRSEBICFQGPAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 456.67, ALogP 6.07, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCC2
InChIKey: VIHHTBYBRANJQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.6, ALogP 3.6, HBA 6, HBD 2, PSA 60.5, QED 0.56
Compound (SMILES): C[S+]([O-])c1ccc(CSc2nc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BXPRVORBTUKYAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.99, ALogP 5.82, HBA 4, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): CN(C)C(=O)NC1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: TZNSZZMLARSGAI-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.49, ALogP 5.36, HBA 2, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): CC(COC(=O)c1ccc(-c2cc(O)cc(-c3ccccc3)c2)cc1)CC(C)(C)C
InChIKey: ZTCYLXRVDQWBSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.53, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)cc2C(=O)NCc2ccccc2)cc1
InChIKey: YLTLUNZHEWGEFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.59, ALogP 4.3, HBA 6, HBD 2, PSA 105.56, QED 0.36
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1C=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: QBGVIVDVEVWTMM-ZWZFQIOISA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.09, ALogP 8, HBA 4, HBD 1, PSA 67.26, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: UOMOHJAKYWEQPS-GWPBTKMXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.57, ALogP 6.66, HBA 7, HBD 1, PSA 111.26, QED 0.15
Compound (SMILES): C[C@H](CS[C@@H](CCc1cccc(CO)c1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: HPWBQMZUHXBDRB-FJPULXTBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 532.11, ALogP 7.68, HBA 4, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): Cc1cc(SCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: NXGPCSIDUWFMTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.52, ALogP 5.68, HBA 5, HBD 1, PSA 67.35, QED 0.38
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: QDJMXUYLLXTIHJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.45, ALogP 4.97, HBA 5, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1CC(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: QXJJMXIXVWWIRG-GGPLHVIZSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 574.19, ALogP 8.5, HBA 4, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): COC(=O)NC1CCc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2CC1
InChIKey: OLXBRQXHOJCVJV-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.98, ALogP 6.17, HBA 3, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=NC1Cc1ccccc1
InChIKey: LCRRHVAUJKMFPH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin B2 receptor (membranes from Cos-7 cells expressing human B2 receptor) using [3H]-BK as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 4.09, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CC(CNS(=O)(=O)c2cccs2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: IECYXABIVIGSDE-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 570.66, ALogP 6.69, HBA 4, HBD 2, PSA 75.27, QED 0.26
Compound (SMILES): Nc1ccsc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: MKGAPJXMHJSSQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibition of mouse Dopamine receptor D2
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 415.59, ALogP 3.27, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): COC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: QZFUHCFFTCONDW-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 482.5, ALogP 6, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSCC3)c3ccccc23)cc1
InChIKey: IWLBEANDLWYRTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 543.74, ALogP 6.7, HBA 6, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): Cc1cc(Sc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: MIYSAJJNPTZKNJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Binding affinity to angiotensin AT1 receptor in guinea pig adrenal cortex membranes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.49, ALogP 5.54, HBA 5, HBD 1, PSA 67.35, QED 0.43
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1[N+](=O)[O-]
InChIKey: JKMMYHRKBNRZLP-YYDJUVGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 479.53, ALogP 4.52, HBA 8, HBD 1, PSA 114.5, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): CCOC(=O)c1c(O)nc(C)c(CC)c1Sc1cc(C)cc(C)c1
InChIKey: HDCVUVBODUPMJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.46, ALogP 4.6, HBA 5, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cn2-c2ccccc2)cc1
InChIKey: RULCKCZJCPRPHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 394.52, ALogP 4.86, HBA 4, HBD 0, PSA 24.3, QED 0.48
Compound (SMILES): Cc1cc(CCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: DGAUVFOPZGPEJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.48, ALogP 5.18, HBA 4, HBD 1, PSA 67.35, QED 0.45
Compound (SMILES): Clc1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: FISSWGCIUFVFKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 2135.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1CO)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: NOBPTWFACLDZGZ-ZWZFQIOISA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 532.11, ALogP 7.68, HBA 4, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): N=C(N)NCCCCN1C(=O)C(Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: MKHOQLFGKJSOSQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin B2 receptor (membranes from Cos-7 cells expressing human B2 receptor) using [3H]-BK as radioligand
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 439.56, ALogP 3.75, HBA 3, HBD 3, PSA 94.57, QED 0.28
Compound (SMILES): O=C1CSc2c(cccc2OCC(O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)N1
InChIKey: HGLMWLKCPYICHB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 2.07, HBA 6, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): O=C1CSc2ccc(OCC(O)CN3CCN(C(=O)c4ccc(F)cc4)CC3)cc2N1
InChIKey: NTSJCWZFZFAXEP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 2.07, HBA 6, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): O=C1CSc2cc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)ccc2N1
InChIKey: ASDLXXUOHBNMMC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 2.43, HBA 6, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3c2SCC(=O)N3)CC1
InChIKey: RWCYXZFXVVZWCH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.54, ALogP 2.3, HBA 7, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1
InChIKey: PQRNFUISVXRWPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccccc1
InChIKey: VZSAZFSABYJPAF-UCQZSXFPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.58, ALogP 6.75, HBA 5, HBD 1, PSA 68.12, QED 0.29
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-NRFANRHFSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Cc1ccc(CCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: IHEWDSLCCFRZFU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.51, ALogP 5.47, HBA 3, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): O=C1CSc2c(cccc2OCC(O)CN2CCN(C(=O)c3ccco3)CC2)N1
InChIKey: QYZZNVKHUWLQBM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 1.52, HBA 7, HBD 2, PSA 95.25, QED 0.74
Compound (SMILES): O=C1CSc2cc(OCC(O)CN3CCN(C(=O)c4ccco4)CC3)ccc2N1
InChIKey: CJCYZIHADIQBRT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 1.52, HBA 7, HBD 2, PSA 95.25, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1)C2)c1ccccc1-c1ccccc1
InChIKey: PYHWTMOCTYEEAJ-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.58, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(C)(=O)=O)C3)c1-c1ccc(Cl)cc1
InChIKey: GKJVTZJLHFEZJH-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.98, ALogP 4.28, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: NKRWGVAMPNUXFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 408.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.51, ALogP 5, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)c1-c1ccc(Cl)cc1
InChIKey: DPKBSACUADFSQG-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.05, ALogP 5.71, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)C(NC(N)=O)NC(N)=O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: USGCLNRHRPDNIJ-STRMTVNPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1649.32
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCN(C)CC1
InChIKey: CWSJRBYLECBYNE-LSOHEVAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 705, ALogP 3.76, HBA 9, HBD 4, PSA 148.93, QED 0.19
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1c[nH]c2ccccc12)Cc1ccccc1
InChIKey: MWXMVVQUXLODIX-BTTWFDIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 744.01, ALogP 5.82, HBA 7, HBD 5, PSA 147.65, QED 0.08
Compound (SMILES): CCCCCCCCCC(=O)NC(CCC(=O)N(CCNC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1)C(=O)c1ccccc1)C(=O)O
InChIKey: XHXVGWLQSVUTJB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using fluorescein diphosphate as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 694.83, ALogP 6.9, HBA 7, HBD 3, PSA 158.91, QED 0.08
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cn(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)CC1
InChIKey: OUQCDNRPXRIJIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 267.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.56, ALogP 5.54, HBA 5, HBD 0, PSA 33.53, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2cc(O)cc(-c3ccccc3)c2)cc1
InChIKey: HHCKRYHQVYEFMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 5.66, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#CC(CCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: PGCJFXADWFCYPQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 473.06, ALogP 6.69, HBA 3, HBD 1, PSA 47.26, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: FFIYISLDYYMTAR-KMPPMTKRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1575.24
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: AEMJNCWAOTXHEN-XQNVIUAESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1584.24
Compound (SMILES): CNC(=O)NCc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: QGLSXLHKCPEGQC-NMLZNVJISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1660.34
Compound (SMILES): COCCOc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: FGAPARDHTDKREN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for the biological activity at the Beta-1 adrenergic receptor
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.37, ALogP 1.45, HBA 5, HBD 2, PSA 59.95, QED 0.64
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Cl)cc3)ccc2n1
InChIKey: BUMAAVJDIPVXNH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.9, ALogP 5.61, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CC1(C)CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32
InChIKey: ZSDLFZKXYVEZDI-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.41, ALogP 3.33, HBA 6, HBD 0, PSA 77.05, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: KQBGQDDWKNJCBC-ZVSGBDDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1535.22
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](Cc2ccc(CNC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: BSRUGSNIEQHRCC-RIFWNYGWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1548.25
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: XIPGMFZCORQMAY-HXUWFJFHSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.45, ALogP 5.45, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(Br)cc3)ccc2n1
InChIKey: NYVHPWQPFYEOAS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like 1 expressed in HeLa cells.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.35, ALogP 5.72, HBA 4, HBD 2, PSA 77.24, QED 0.4
Compound (SMILES): C=C(CCCCC#N)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: ZJQXNLOWFDLQBG-NBMRGHAKSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity tested against Human cell division cycle 25 degree C
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.66, ALogP 7.62, HBA 2, HBD 1, PSA 61.09, QED 0.26
Compound (SMILES): C=C(CC/C=C\C#N)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: LCEQNNMEJGUMMF-LQFZYYNBSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using fluorescein diphosphate as substrate
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 413.65, ALogP 7.4, HBA 2, HBD 1, PSA 61.09, QED 0.28
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CC/C=C\C#N)[C@H]3CC[C@]12C
InChIKey: PIKMPFHAGPWQAM-KLWPKOLZSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.65, ALogP 7.07, HBA 3, HBD 0, PSA 50.09, QED 0.32
Compound (SMILES): COc1cc([C@@H]2CN=C(c3ccc4c(ccn4C)c3)O2)cc(OC)c1OC
InChIKey: VVXYHELHUZGLHK-IBGZPJMESA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding constant at colchicine site of bovine brain tubulin
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.42, ALogP 3.72, HBA 6, HBD 0, PSA 54.21, QED 0.69
Compound (SMILES): C[S+]([O-])c1ccc(CSc2nc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: IETZEUGQJUBHSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.55, ALogP 5.17, HBA 4, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: BRGLBHOTVMLKET-ANDANUJZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 451.95, ALogP 6.22, HBA 5, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccc(OC)cc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: CFWJOMHDLLNRDC-YNZPNBEASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 447.53, ALogP 5.58, HBA 6, HBD 1, PSA 77.35, QED 0.42
Compound (SMILES): O=C1CCc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: SORFZVOJBTUPJU-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.35, ALogP 2.59, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): O=C1CCC2c3c(-c4noc(C5CC5)n4)ncn3-c3ccccc3N12
InChIKey: KIGZWNHARYMTNM-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 333.35, ALogP 2.98, HBA 6, HBD 0, PSA 77.05, QED 0.72
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1)NO
InChIKey: WOSZGUVOSPLDAN-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 250.3, ALogP 1.48, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): COc1cc([C@H]2CN=C(c3ccc4c(ccn4C)c3)O2)cc(OC)c1OC
InChIKey: VVXYHELHUZGLHK-LJQANCHMSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding constant at colchicine site of bovine brain tubulin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.42, ALogP 3.72, HBA 6, HBD 0, PSA 54.21, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-AREMUKBSSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-SANMLTNESA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: XVGZFRXMWRNZPQ-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.54, ALogP 6.88, HBA 2, HBD 2, PSA 41.13, QED 0.31
Compound (SMILES): CC(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: AICXYDNEZWNITF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.94, ALogP 4.89, HBA 3, HBD 1, PSA 47.26, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MEUCPCLKGZSHTA-XYAYPHGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1632.29
Compound (SMILES): O=C1CC(c2ccccc2)c2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
InChIKey: JPQHYVFTCPAEGO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.45, ALogP 4.18, HBA 6, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C(F)(F)F)ccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: ZPTKJYMGKHTPFV-FQEVSTJZSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.45, ALogP 6.47, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(c2ccsc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: SUUIJTGGJIFCOD-HRIFHRACSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.53, ALogP 5.63, HBA 6, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C(F)(F)F)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: WYTALJCRYOJNIS-IBGZPJMESA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 522.44, ALogP 6.47, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)sc3ccccc13)C2=O
InChIKey: AFSLAEMRLQDHMP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 445.52, ALogP 3.57, HBA 7, HBD 0, PSA 89.98, QED 0.6
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(Cl)cc1)NO
InChIKey: YYCQNZBMCNSCKG-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.74, ALogP 2.14, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NCCCCCC(=O)NO)cc1
InChIKey: ZSXRABTZDFXDGV-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.32, ALogP 1.49, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccccn2)CC1)(c1ccccc1)c1ccccc1
InChIKey: NHNHEWYPECEYCE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.55, ALogP 4.66, HBA 4, HBD 1, PSA 60.15, QED 0.61
Compound (SMILES): Nc1cccc(CN2C(=O)C(Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)c1
InChIKey: WNBYVNPNUSRLSQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin B2 receptor (membranes from Cos-7 cells expressing human B2 receptor) using [3H]-BK as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 5.26, HBA 3, HBD 1, PSA 58.69, QED 0.44
Compound (SMILES): C=C(C)CCC[C@@]1(C)CCC[C@H]2C1=CC[C@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@@H]1O
InChIKey: JOYRNJIWPUZFBJ-LAXAASGQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25A
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@@](C)(CC/C=C\C#N)[C@H]3CC[C@]12C
InChIKey: PIKMPFHAGPWQAM-IKRIVUTISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using fluorescein diphosphate as substrate
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 413.65, ALogP 7.07, HBA 3, HBD 0, PSA 50.09, QED 0.32
Compound (SMILES): Cc1cc(C)cc(Sc2c(C)cnc(O)c2[N+](=O)[O-])c1
InChIKey: SSTLRZVPJLDOCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 3.77, HBA 5, HBD 1, PSA 76.26, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2cc(O)cc(-c3ccccc3)c2)cc1
InChIKey: DHKPRBUCYOFAEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 4.42, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DBFMDJLIDCIENR-INUFPQIRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1631.3
Compound (SMILES): COc1ccc2cc(/C=C3\SC(=O)N(CC(=O)O)C3=O)ccc2c1
InChIKey: AOYYVPGUQHEOCA-AUWJEWJLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 343.36, ALogP 2.97, HBA 5, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): N#CC(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WQHHIUPVMNFPJC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.98, ALogP 5.52, HBA 3, HBD 1, PSA 47.26, QED 0.56
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cc3ccccc3cc2Cl)C1=O
InChIKey: FCKKRRWKZHYYFY-QPEQYQDCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated in vitro for the inhibition of Aldose reductase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.78, ALogP 3.61, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): I.OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: CDPQHIVVKVCQKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 420, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): Fc1ccc(C(OCCN2CCCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XXURTKGAFDGDML-XBXARRHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 462.58, ALogP 5.79, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CC(COC(=O)c1ccc(-c2cccc(-c3ccccc3)c2O)cc1)CC(C)(C)C
InChIKey: MUZIAEWWAUGIJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.53, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): N#CC(CCCCl)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: MKWYUUGTDWIPNH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 445.43, ALogP 5.88, HBA 3, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C=Cc2ccccc21
InChIKey: JXQNWHHDGDWBTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 469.03, ALogP 6.4, HBA 3, HBD 1, PSA 47.26, QED 0.47
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CCc2ccccc21
InChIKey: HLJAUIIGTPYTIX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.04, ALogP 6.01, HBA 3, HBD 1, PSA 47.26, QED 0.5
Compound (SMILES): S=C(NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)Nc1ccc2[nH]nnc2c1
InChIKey: XMWODWJSEXZFLR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 551.3, ALogP 5.42, HBA 5, HBD 3, PSA 81.76, QED 0.27
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: FFRJRCPNFUAZOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.56, ALogP 6.28, HBA 3, HBD 1, PSA 47.26, QED 0.43
Compound (SMILES): S=C(NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCc1nc2ccccc2[nH]1
InChIKey: HDCDLIBRHFACAO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 564.34, ALogP 5.7, HBA 4, HBD 3, PSA 68.87, QED 0.24
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-STQMWFEESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIKey: FLXRQZHNCDCQLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 1.64, HBA 6, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): c1ccc(CCCNC2CCCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: ZYUGAHBWNOIKHF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): O=C(CCCCN1CCN(CC2CC(=O)c3ccoc3C2)CC1)c1ccc(F)cc1
InChIKey: MFOZPYTUDQEMMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 412.51, ALogP 3.83, HBA 5, HBD 0, PSA 53.76, QED 0.49
Compound (SMILES): CCC(O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: XSGWRYUGJCUGNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.44, ALogP 4.61, HBA 4, HBD 3, PSA 73.83, QED 0.46