lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3CO)cc2)c2c(N)ncnc21
InChIKey: QTJNWMQSUXNJOF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 374.44, ALogP 4.55, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(C#N)cc3)cc2)c2c(N)ncnc21
InChIKey: FIXZAAXWHZTWKD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 369.43, ALogP 4.93, HBA 6, HBD 1, PSA 89.75, QED 0.55
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: UFVRLKSJEUTZET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 377.39, ALogP 3, HBA 4, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity for Estrogen receptor beta in HEK293 cells
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CCC[n+]1cccc2c1CCC1CC(O)CCC21
InChIKey: JBJOLGADJZFNKD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)Oc3ccc(O)cc3S2)cc1
InChIKey: UVCNFCMLDVBLRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity for Estrogen receptor alpha in HEK293 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 461.58, ALogP 5.97, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1[C@@H]2CC[C@H]1CC(c1c[nH]c3ccc(O)cc13)C2
InChIKey: UXMACHURRRRGBT-QYUCKZHOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.51, ALogP 6.89, HBA 3, HBD 3, PSA 68.36, QED 0.21
Compound (SMILES): CCCN(Cc1ccccc1)[C@@H]1CCc2c(F)cccc2C1
InChIKey: IZRKKTGXKLIJDE-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 297.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: ZIUSEXYMNHXTCK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: LGRLJXCJYMYBLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN1CCCC2c3ccc(O)cc3CCC21
InChIKey: BGWNOOWFGJBORE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: CLPUWZXVKKDOLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: AEVPIESDIOSSSM-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.35, ALogP 1.54, HBA 5, HBD 1, PSA 112.06, QED 0.83
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3N)cc2)c2c(N)ncnc21
InChIKey: ITJWOPPSOKMWCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.43, ALogP 4.64, HBA 6, HBD 2, PSA 91.98, QED 0.52
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 19070 nM (pChEMBL 4.71999979019165)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc21
InChIKey: QJSJCFHSACXKCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIKey: YAUXUMSQGNPGQC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.44, ALogP 4.93, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2c(N)ncnc21
InChIKey: OSYIMIXLSSLOOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: QDRHYWFULQVDMF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.48, ALogP 5.9, HBA 5, HBD 1, PSA 65.96, QED 0.48
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): NC[C@H]1CCC[C@@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-BBANNHEPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human sst3 receptor expressed in CHO-K1 cells
Measurement: Ki = 3688 nM (pChEMBL 5.429999828338623)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)cccc2C1
InChIKey: WFENTJXFRAVXHY-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from Dopamine receptor D3
Measurement: Ki = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 249.37, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: VMZBKTOJOWBBSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.47, ALogP 5.46, HBA 6, HBD 1, PSA 89.75, QED 0.5
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2)c1)C(F)(F)F
InChIKey: OLUWBAQDFCJJLR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.4, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: YVERQXIEPUPSEH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.35, ALogP 1.72, HBA 5, HBD 0, PSA 98.55, QED 0.79
Compound (SMILES): O=C(NCC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ARNGHJQKGZGVCU-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.43, ALogP 2.43, HBA 3, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): O=C(NCCC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: YDUYOCIXWLWORE-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.45, ALogP 2.82, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: BIEYEERCTNKSDH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.36, ALogP 1.85, HBA 5, HBD 0, PSA 83.99, QED 0.79
Compound (SMILES): NCc1ccc(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc1
InChIKey: RPWGPUBKJDYNDR-UZLBHIALSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 360.4, ALogP 3.41, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: AMOUHXSQTRSDEO-UTKZUKDTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.42, ALogP 3.55, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(CN1CCOCC1)n2C1CCCC1
InChIKey: ZSGNCHLJBWLFSG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 469.59, ALogP 5.42, HBA 7, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): C1=Cc2cccnc2N(C2CC2)c2ncccc21
InChIKey: MONPDXUIJPRGMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibitory activity against HIV-1 mutant type reverse transcriptase (P236L)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 235.29, ALogP 3.26, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): CCN1c2ncccc2C=Cc2cccnc21
InChIKey: VUBCRLXMOBPPHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibitory activity against HIV-1 mutant type reverse transcriptase (P236L)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 223.28, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): NCCCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: DYVREFSXUJXDOE-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.69
Compound (SMILES): NCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: YLJPQUAQAHVZQK-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.45, ALogP 2.9, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIKey: GNHKFRFIDRMVMU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 585.44, ALogP 7.45, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: ZMHUYPVJYHUOHI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 601.44, ALogP 7.33, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): O=C1CN(c2ncccn2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQOJOTUMFCKKLZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.76, ALogP 1.29, HBA 6, HBD 0, PSA 100.54, QED 0.77
Compound (SMILES): NCCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: GEUKFRPGSOAJHW-NQIIRXRSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.48, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: ZUHDKSXKMLQBAW-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 352.43, ALogP 2.51, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): CCCN(CCC)C1COc2ccc(O)cc2C1
InChIKey: COYBCQFIVNQGKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Potency to displace the specific in vitro binding of [3H]DP-5,6-ADTN to rat striatal membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccccc1
InChIKey: IYKZCKFWPRGBPY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.28, ALogP 2.3, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): c1ccc(C2CC2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC(Cc1ccccc1)C1=NCCN1
InChIKey: HMVNAMVZVZPOCS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 188.27, ALogP 1.87, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): N[C@@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-BYPYZUCNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccc(Cl)cc1
InChIKey: GZPWMRWHYAODMI-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.73, ALogP 2.95, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-OAQYLSRUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CCCN1CCCC(c2ccc(O)cc2)C1
InChIKey: ZZGZPMSRLVMPQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Calcium dependent protein kinase (SINGLE PROTEIN), Triticum aestivum
UniProt: A0T123
Assay: Inhibition of wheat embryo CDPK
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): O=C(N1CCCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: SIYFJBSSISWOBJ-QAPCUYQASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.4, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): NC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: INNRKNITHWITSQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.42, ALogP 2.01, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CC(C)(N)CC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KWJMMMDBONQOQA-GCJKJVERSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): C(=N/Nc1ccccn1)\c1cccnc1
InChIKey: ZMTRKIYGCKYPTF-NTEUORMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.23, ALogP 1.92, HBA 4, HBD 1, PSA 50.17, QED 0.61
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3C(=O)O)cc2)c2c(N)ncnc21
InChIKey: HJWSKMQXMBSGEX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.43, ALogP 4.75, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(CO)cc3)cc2)c2c(N)ncnc21
InChIKey: FYIHXEFHXYJYLA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 374.44, ALogP 4.55, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): CCC1(CCN)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: URMUNPDVNSULQI-GCJKJVERSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2)ccc1O
InChIKey: BYJHTDOYXMLKFQ-XNTDXEJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.28, ALogP 2.85, HBA 4, HBD 2, PSA 53.85, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D3 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1A receptor from cloned Human membranes.
Measurement: Ki = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1A receptor from cloned Human membranes.
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)CC1
InChIKey: MCCWDRVXIBWEIB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 577.08, ALogP 3.84, HBA 7, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1
InChIKey: TTZDOBVWBQXGDC-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.31, ALogP 3.37, HBA 4, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): CC(/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HMDVFKHLXNHBGR-LFZNACJFSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: WCKATHKWRMKNPK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 532.57, ALogP 2.55, HBA 7, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): COc1noc2c1CNCCC2
InChIKey: MMAAVQKZYQKTJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M3 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: CBLOGBROLDHLEE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.51, ALogP 3.22, HBA 6, HBD 2, PSA 108.83, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1
InChIKey: CBIKMYNJCCYRFA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 577.08, ALogP 3.84, HBA 7, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: OREPUSYBWQMUPX-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.71, ALogP 4.68, HBA 6, HBD 3, PSA 103.89, QED 0.22
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1coc(-c2nc3ccccc3nc2-c2ccco2)c1
InChIKey: GMUROSQCXMKHEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.27, ALogP 4.15, HBA 4, HBD 0, PSA 52.06, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1
InChIKey: OONWCXLYKDWKOU-VURMDHGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 355000 nM (pChEMBL 3.450000047683716)
Descriptors: MW 221.31, ALogP 2.18, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: HUEJHSLVYFVRMN-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 611.79, ALogP 2.94, HBA 8, HBD 6, PSA 177.17, QED 0.14
Compound (SMILES): COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1
InChIKey: TVVXHFWWAYXBNC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Compound was evaluated for the inhibition of serum-opsonized zymosan stimulated myeloperoxidase release from human neutrophil
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.37, ALogP 2.46, HBA 7, HBD 2, PSA 102.02, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
InChIKey: NJSMJBCABAFTHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 388.47, ALogP 5.24, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): COc1cc2ncc(-c3ccccc3)nc2cc1OC
InChIKey: QNOXYUNHIGOWNY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCCC1
InChIKey: STCVFKBRXOEQRF-YBEGLDIGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.27, ALogP 5.28, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-SANMLTNESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-DEOSSOPVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: MVYCXEXQTMBCNB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 556.66, ALogP 4.23, HBA 7, HBD 1, PSA 91.42, QED 0.3
Compound (SMILES): Nc1ccc(/C=C/c2ccccc2)cc1
InChIKey: VFPLSXYJYAKZCT-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CNDGMOLQAWUMCP-CDQXLJITSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP -2.26, HBA 9, HBD 11, PSA 326.56, QED 0.06
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: CCJMGYBFMJJAIY-DEOSSOPVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 558.64, ALogP 2.89, HBA 8, HBD 3, PSA 122.65, QED 0.34
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: KRYULLMPWHIEHI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.48, ALogP 4.69, HBA 6, HBD 2, PSA 109.05, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(C(=O)O)n2C1CCCC1
InChIKey: FPIOJWKCVYGQDH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.47, ALogP 5.29, HBA 6, HBD 2, PSA 103.26, QED 0.46
Compound (SMILES): NCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: PMZVFSAGPDDIJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.5, ALogP 5.05, HBA 6, HBD 2, PSA 91.98, QED 0.49
Compound (SMILES): COC(C)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: OXJFHHZLINJDQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.49, ALogP 5.79, HBA 4, HBD 0, PSA 31.35, QED 0.43
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
InChIKey: KPDQHNUZQHJLSJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 313.36, ALogP 4.51, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2C1CCCC1
InChIKey: KNDIBTBKZBMNBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.9, ALogP 6.24, HBA 5, HBD 1, PSA 65.96, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: WALJAWMIJWFJHE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.63, ALogP 4.36, HBA 6, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): C[C@@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2alpha1
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: URHATDOBWHTBOV-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: QCKWKKZGPZWWFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 494.47, ALogP 5.82, HBA 3, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: CVJYJKRPDVXLEY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.42, ALogP 5.15, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1O
InChIKey: QKRYFBKKMLYRHO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 249.29, ALogP 2.69, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KCFBVRUUXGRDFO-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.4, ALogP 1.04, HBA 5, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: RSNQVABHABAKEZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): Cc1cccc(COc2nn3c(-c4nc(C)no4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OIKCREAGTIJWOO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 403.45, ALogP 3.52, HBA 9, HBD 0, PSA 104.12, QED 0.51
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIKey: IUZHSMGDOMNJSI-FIXSFTCYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 633.13, ALogP 3.77, HBA 6, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): Cc1cccc(COc2nn3c(-c4nc(C)no4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OIKCREAGTIJWOO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 403.45, ALogP 3.52, HBA 9, HBD 0, PSA 104.12, QED 0.51
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49