lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: RCXDTIWYBMIRHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCC(CC)=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: WGIDMAYAWXETPY-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity of compound was determined against Glutamate receptor (KA2) using cell membranes prepared from HEK293 cells
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 215.25, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: RZBANNTZMKJFNR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.12, ALogP 3.06, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CCn1nnc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: IIYLGSKFTYDEID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
InChIKey: WJXFCBUMAXNPLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: GKQCJUSPLSEUKC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: DKUJACOBAKIJQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: LLZPXWNSZOEXRM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(C(F)(F)F)c3)c21
InChIKey: BCLCATIAJDFAPY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: IJPJFSRSZPHFNX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnc3)cc12
InChIKey: GXDRKMVYBOOCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.36, ALogP 2.52, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): Cc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: ASZXFMFROJTYBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.9, ALogP 4.47, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIKey: ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.36, ALogP 3.61, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIKey: LULNWZDBKTWDGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: IRPHKCJBSAUIII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: VQTIDCIBXATCPW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): c1cnc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: AZJGEHAZLNOBGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 387.44, ALogP 2.93, HBA 7, HBD 0, PSA 55.13, QED 0.54
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: HSLUKGWVBNRWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 361.42, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC
InChIKey: JAGSWKLZBKKKJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat dihydrofolate reductase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.41, ALogP 1.86, HBA 7, HBD 3, PSA 133.58, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-PXNSSMCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(F)cc3)c21
InChIKey: APOMRWXYQSHYMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-ZAXDUSRUSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1
InChIKey: SXXANLLRNHHDSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 373.46, ALogP 3.21, HBA 6, HBD 0, PSA 45.9, QED 0.55
Compound (SMILES): CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: DRUNXIOYVDSGII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 646.79, ALogP 7.41, HBA 8, HBD 2, PSA 120.03, QED 0.14
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cnnn3)cc12
InChIKey: RKQJZPXMZOPXLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1
InChIKey: DEMZYMHKNNMIGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.68, ALogP 4.53, HBA 7, HBD 0, PSA 43.15, QED 0.33
Compound (SMILES): c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: QMPYBDXJTRQRLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): Nc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: QUQWBNJQTLWIEB-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition against DNA polymerase by direct assay with activated DNA and 25 uM dNTPs lacking the expected competitor substrate
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 295.13, ALogP 2.94, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: AOIREBHOLIZUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 3.65, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2O
InChIKey: LHBQKFLAPXCANH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.71, ALogP 2.84, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): Oc1[nH]c(Nc2ccc(Br)cc2)nc2ncnc1-2
InChIKey: LAAOZGLNGLIEGP-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.12, ALogP 2.52, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: KDCOAGQKBBVYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.9, ALogP 4.19, HBA 6, HBD 0, PSA 42.24, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: AASFRXJJHSMTFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 360.44, ALogP 3.95, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccc(F)cc3)c21
InChIKey: WUNJSFUQRGEAEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 356.83, ALogP 5.01, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: QJCXYCVUFZIPQG-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 608.71, ALogP 3.27, HBA 10, HBD 4, PSA 164.76, QED 0.16
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: DNEUAPIVDBXPFN-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 586.69, ALogP 1.29, HBA 10, HBD 4, PSA 172.6, QED 0.15
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccccc3)c21
InChIKey: UFBJNPUZMUQXFV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: URLYEVZCOFLWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.16, HBA 6, HBD 0, PSA 62.97, QED 0.72
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O
InChIKey: HLVVITIHAZBPKB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: MFYVODATWDJWNK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCc3ccccc3)c21
InChIKey: CSTQOUIHHVJLQT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 318.42, ALogP 4.26, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(C(F)(F)F)cc3)c21
InChIKey: OWMWWMZMOLIDRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: WETURUQUTKXZKR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 228.29, ALogP 2.65, HBA 3, HBD 2, PSA 45.15, QED 0.79
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: YUVNGBZROXQYQH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.42, ALogP 3.68, HBA 6, HBD 1, PSA 116.19, QED 0.42
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccc5ncccc5c4n4cccc34)CC2)cc1
InChIKey: VQMVUGKLGFORBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 4.36, HBA 5, HBD 0, PSA 36.67, QED 0.43
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCN)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: TXFHRXOVMCSUEC-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 508.6, ALogP 1.7, HBA 9, HBD 4, PSA 152.45, QED 0.2
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(C2=NCCCC2)CC1
InChIKey: ZJMAZGLYVRKYRY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.58, ALogP 4.49, HBA 4, HBD 0, PSA 28.07, QED 0.68
Compound (SMILES): C=CCN1CCN(c2nc3ccc4ncccc4c3n3cccc23)CC1
InChIKey: ILDJOTZORZWBSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 343.43, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.42
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(F)c3)c21
InChIKey: OYECSEBZWOFEHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(C)/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-NFNQMPKISA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity of compound was determined against Glutamate receptor (KA2) using cell membranes prepared from HEK293 cells
Measurement: Ki = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PSGBSWDRJJWEDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 374.46, ALogP 3.94, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12
InChIKey: NOIZELMBLJHYSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 404.52, ALogP 3.3, HBA 7, HBD 0, PSA 50.83, QED 0.44
Compound (SMILES): CN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: AJVFZHILGGIADJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1
InChIKey: YVTHPCKJOKJJHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.5, ALogP 4.09, HBA 7, HBD 0, PSA 55.13, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki > 92600 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PADMFNVKWGURLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 342.45, ALogP 3.81, HBA 4, HBD 0, PSA 23.78, QED 0.57
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(Cl)cc3)c21
InChIKey: HEKGBDCRHYILPL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: CZUPUFGAPNROGT-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 565.65, ALogP 2.7, HBA 10, HBD 3, PSA 152.73, QED 0.19
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3F)c21
InChIKey: CITBUWNJIQLRPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): OC1CCCc2nc3cc(F)ccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: LSWZHJUDTDSZPN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.38, ALogP 5.37, HBA 3, HBD 2, PSA 45.15, QED 0.59
Compound (SMILES): Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1
InChIKey: YMQVTFAERCACRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: YGFCGWOZJQMOOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3Cl)c21
InChIKey: XFWKEFHMUGMJLM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(Cc2ccccc2)CC1
InChIKey: UOHLLQFAMONHJJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.56, ALogP 4.71, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: SEYPHWUAVBLMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIKey: KNAYYBRIBNEIAL-WNEUIUNWSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Compound was tested for binding affinity against Ionotropic glutamate receptor ionotropic kainate 1 in HK293 cells using [3H]kainate as radioligand; value according to table 4
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCNCC1
InChIKey: UKIXOQAGPABIPX-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 288.44, ALogP 2.8, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1
InChIKey: BUOWEEIISDGZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.88, ALogP 4.6, HBA 4, HBD 0, PSA 23.78, QED 0.51
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: ACSDLURGGYXLSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 3.96, HBA 5, HBD 0, PSA 33.01, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: YTWMOTHGBHTPOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: WJOCTGQTKHSAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-AUWJEWJLSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: JUSBDZIBILCYFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.46, ALogP 4.26, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): c1cnc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BBZRRZHQHYRCIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 253.31, ALogP 1.29, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): c1cc2c(N3CCNCC3)nc3ccsc3n2c1
InChIKey: XYOILXJZQNPSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 258.35, ALogP 1.96, HBA 5, HBD 1, PSA 32.57, QED 0.72
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QYWDOJXSLBBWLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIKey: BHDLQEOXHBGVFT-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 425.49, ALogP 1.61, HBA 6, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1
InChIKey: FMWXWOAWFBYPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: NSLCGVDBXCHQFK-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 493.58, ALogP 2.62, HBA 8, HBD 3, PSA 126.43, QED 0.36
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WFPIAZLQTJBIFN-DVZOWYKESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.98, ALogP 4.24, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1
InChIKey: ARCIIEQRTPPAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 3.35, HBA 6, HBD 0, PSA 45.9, QED 0.53
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: ZHKBEFRQNFTOHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 357.46, ALogP 3.51, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccsc4)nn23)cc1
InChIKey: WEDYAXJXVWGXMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): c1ccc(Oc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: UXZWCMZNERUUGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 4.74, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: WPVBITLNIHHKGY-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 419.5, ALogP 2.19, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc(C(=O)O)cc2)c1OC
InChIKey: KZSFROFZPJXGFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat dihydrofolate reductase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 404.43, ALogP 2.35, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21
InChIKey: HICFFJZGXWEIHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.87, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Fc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: OKGJPMZATLJSGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 371.38, ALogP 4.06, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NOJDWMFLLITOEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 305.34, ALogP 2.81, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCCCC4)nn23)cc1
InChIKey: BKRXHJILYBHJGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccoc4)nn23)cc1
InChIKey: YBHLQPIYKPUFSS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: JRXNWTIRACLYGX-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 433.53, ALogP 2.6, HBA 6, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NEOJJVVOYKDEHZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 291.31, ALogP 2.56, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21
InChIKey: FAVRAXVBHORDCR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 316.24, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZJFAPZUPMLSMHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: KJGJYHSHMUFLOA-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.41, ALogP 0.73, HBA 6, HBD 4, PSA 118.97, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(C)n1
InChIKey: SZWRRABFHREDHM-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1839 nM (pChEMBL 5.739999771118164)
Descriptors: MW 420.49, ALogP 1.59, HBA 7, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O
InChIKey: KQVRGIRNMDCIEB-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O
InChIKey: HEHZCMROVKSJTK-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): Cc1ccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c2c1
InChIKey: YBHYYGMWUGITQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c12
InChIKey: NURMFSYNABAOFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): O=C(O)/C=C/c1ccccc1O
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: YNTPPOZAYYWSFD-SSDOTTSWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 301.32, ALogP -0.3, HBA 6, HBD 4, PSA 118.97, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: PMFGUFKMTACZHR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(Cc2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: CEKLYQQZGFQPAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.41, ALogP 3.84, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OC)c1
InChIKey: YHQKAILNGYAYKF-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 479.56, ALogP 2.23, HBA 8, HBD 3, PSA 126.43, QED 0.39
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2ccccc2S1(=O)=O
InChIKey: ZPDVGCNXBJNBDB-MRVPVSSYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 285.32, ALogP 0, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1ccc2c(c1)NCCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: WBMFTZHBDMFDSO-MRVPVSSYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 315.35, ALogP 0.01, HBA 6, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): COc1ccc2c(c1)NCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: FWIXCOHQTREFPI-SSDOTTSWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 301.32, ALogP -0.04, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnc4)nn23)cc1
InChIKey: QJBCFALTTSBEEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: CWUDXTOMSGYZBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 5.24, HBA 5, HBD 0, PSA 43.08, QED 0.41
Compound (SMILES): c1ccc(CCCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: LDSZEQFXAQLMOV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12
InChIKey: MXQUEDUMKWBYHI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.37, ALogP 2.67, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): c1ccc(CCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: GDQHTINQBXUUJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.46