lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: QZFPTSHPKIDPDG-YLJYHZDGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC[C@@H](c2ccccc2)O1
InChIKey: GEQVVCLGCINCDF-XLIONFOSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: GEQVVCLGCINCDF-YLJYHZDGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: BQBVUOHGBBXQLG-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: RXQPWAXTLUQACC-AWEZNQCLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.46, ALogP 4.01, HBA 7, HBD 1, PSA 76.31, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1
InChIKey: OZELIFLDRWQKKG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.47, ALogP 3.33, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: OYVCLLCTQUHVCE-INIZCTEOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 2007 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.5, ALogP 3.72, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc3c(N4CCOCC4)nncc3c2)c1
InChIKey: KNLFQURAVAITLS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 > 8331 nM (pChEMBL 5.078999996185303)
Descriptors: MW 374.44, ALogP 3.03, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)nncc2c1
InChIKey: PRMZAUJLQXIACS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.45, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
InChIKey: IOIMDJXKIMCMIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.36, ALogP 3.21, HBA 3, HBD 4, PSA 91.49, QED 0.45
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21
InChIKey: OAYXVYXQZWJEBE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 2.48, HBA 9, HBD 2, PSA 130.9, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccc[nH]3)ncc(OCCCN)c21
InChIKey: NXXSVEQIIURRGX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.4, ALogP 1.81, HBA 9, HBD 3, PSA 146.69, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccoc3)ncc(OCCCN)c21
InChIKey: SXRCGQAHDJRHJC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.39, ALogP 2.07, HBA 10, HBD 2, PSA 144.04, QED 0.47
Compound (SMILES): c1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: RKRVRTJVCWZOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5-HT5A receptor expressed in cell membrane after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: OMRGMEMGXQGGKE-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.47, ALogP 2.24, HBA 5, HBD 1, PSA 59.27, QED 0.77
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GWXXZRJKZRKCOK-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.36, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)c2ccccc2OC12CCNCC2
InChIKey: AWYPHZMWGAOGIC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.37, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC3CC3)ncc(OCCCN)c21
InChIKey: UBGKZPSSXPFLIM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.41, ALogP 1.57, HBA 9, HBD 2, PSA 130.9, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCN)c21
InChIKey: YSASGHSLMIIWAY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21
InChIKey: LWLOLQIXHMFYND-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 357.37, ALogP 0.15, HBA 10, HBD 3, PSA 151.13, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCCO)ncc(OCCCN)c21
InChIKey: BNYVNKCEEQZWJL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZLVUENKUDNMVML-XKPZCRAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1388.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: PZWWYAHWHHNCHO-FGHAYEPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deference assessed as effect on DPDPE-induced response
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1062.29
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](O)[C@@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-UFBFGSQYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-oxidase coupled assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): NC(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: PZYPBUIOQZWSRY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor in CHO cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.4, ALogP 3.42, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: WZZXJQIDLWOBDU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-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 441.4, ALogP -0.04, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IERDGZPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JRFFLTFJJPSALV-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 700.8, ALogP -0.79, HBA 8, HBD 11, PSA 291.88, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NBONRIOTXHNHPH-ZXYZSCNASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 699.82, ALogP -0.07, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IAXQJICNQNNYCU-KFIZHRIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 775.92, ALogP 1.22, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DBWQPEKZJYCIEE-ZXYZSCNASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 710.8, ALogP -0.5, HBA 8, HBD 10, PSA 289.65, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KCIDBIZAMUCOIJ-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 730.79, ALogP -0.47, HBA 9, HBD 10, PSA 309, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PWNJSQCLUARPLM-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 703.78, ALogP -0.23, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZUBCUEXAMNVTMP-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 720.24, ALogP 0.28, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UDLFTFKLQRVSSE-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 764.69, ALogP 0.39, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OBZQTNACJLTWOC-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 753.79, ALogP 0.65, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-ZWDYZTTJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Kd = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 735.85, ALogP 0.78, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ULVZZVUTBBXNBL-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 754.68, ALogP 0.93, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UKEQUTYGNFBBKH-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 720.24, ALogP 0.28, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(C)CCCC(C)CCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: WHQLUYYDOZYPJB-UHFFFAOYSA-N
Target: Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60472
Assay: Inhibition of Escherichia coli UPPS in presence of IPP and FPP
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 423.38, ALogP 2.25, HBA 4, HBD 3, PSA 131, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21
InChIKey: KWQTWTSUJDYVIO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCN)c21
InChIKey: YHFGSBURESFKPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@@H](O)[C@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-PRHODGIISA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-oxidase coupled assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1
InChIKey: ZKHLFXGNCPJHKW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.43, ALogP 5.95, HBA 3, HBD 2, PSA 36.95, QED 0.45
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1
InChIKey: NXZXRPKKYIPBNO-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.42, ALogP 3.61, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
InChIKey: FXTBDJZGDJJCQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.37, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1
InChIKey: GPTQJKRCZSLCPD-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.03, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): N[C@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-ZCFIWIBFSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): N[C@@H](CCn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VNLIOUNPWXFAOX-ZETCQYMHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP -1.17, HBA 5, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): N[C@@H](CCn1c2c(c(=O)n(CC[C@H](N)C(=O)O)c1=O)CCC2)C(=O)O
InChIKey: RPYXYQHRAXAOCI-UWVGGRQHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP -1.9, HBA 8, HBD 4, PSA 170.64, QED 0.42
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
InChIKey: PETHBUJXGHVGGK-YFKPBYRVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 257.27, ALogP -1.3, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): CC1(C)Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIKey: UCJXLBUMFLKZEX-ZETCQYMHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.29, ALogP -0.93, HBA 5, HBD 3, PSA 118.18, QED 0.65
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc21)C(=O)O
InChIKey: XTASTURWHDUENT-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2ccccc21)C(=O)O
InChIKey: ZYJNLAXHRRAHRR-ZETCQYMHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.23, ALogP -0.9, HBA 5, HBD 3, PSA 118.18, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
InChIKey: VXIOVOURIXSOTD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.61, ALogP 5.08, HBA 4, HBD 2, PSA 77.04, QED 0.61
Compound (SMILES): CCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: QYJHUOZDBUEKQC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human GGPPS
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.38, ALogP 2.54, HBA 4, HBD 3, PSA 131, QED 0.24
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H](N)Cc3ccccc3)c21
InChIKey: YZFPZLRYEFAFRR-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.55, ALogP 2.54, HBA 10, HBD 3, PSA 151.13, QED 0.33
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNC3)c21
InChIKey: ATYOXMQKXVJYSG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 1.19, HBA 10, HBD 3, PSA 137.14, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCCCN(Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TYYLMKBOWXDDCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of LXRalpha by GAL4 reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.27, ALogP 6.82, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: FCDSTYYADHPQEM-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 434.54, ALogP 4.11, HBA 8, HBD 1, PSA 76.81, QED 0.38
Compound (SMILES): Cc1cc(NCCN2CCCCC2)c2ccc3ccccc3c2n1
InChIKey: QITUAKDIBCEXLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4.59, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(O)cc32)cc1
InChIKey: CZKXFMKSBYYNMM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor in CHO cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1
InChIKey: OPIKUXLJQFYMSC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC
InChIKey: VHSBBVZJABQOSG-INIZCTEOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.39, ALogP 2.28, HBA 5, HBD 3, PSA 70.95, QED 0.65
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-CYBMUJFWSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21
InChIKey: JHMAEWUXAYBMPA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.61, ALogP 2.82, HBA 11, HBD 3, PSA 146.37, QED 0.2
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNC[C@H](O)CO)c21
InChIKey: XMRDIROQMJMYRD-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP -0.08, HBA 12, HBD 5, PSA 177.6, QED 0.2
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1
InChIKey: JOQXWQAZSGUWDV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.48, ALogP 2.62, HBA 8, HBD 4, PSA 166.68, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: DIFKFIKRWZMOHH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.91, ALogP 4.32, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)N(CCN(C)C)Cc4ccco4)sc3c2c1
InChIKey: GZVKFJBGMUZJMD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.96, ALogP 5.21, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
InChIKey: QFKQUMBUFVKQBH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 294.36, ALogP 1.35, HBA 6, HBD 1, PSA 82.07, QED 0.9
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: KNGAOBKKLCKYNZ-OQBIKMBDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 453.34, ALogP 4.05, HBA 5, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: AXBBOYIQSCUQRR-UFJWZKLXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 453.34, ALogP 4.05, HBA 5, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: JFGQRULHEDULON-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 289.38, ALogP 3.03, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: MLJNEZGRUHNCDZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.83, ALogP 3.68, HBA 5, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: DCYZSPHKXACGQZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 334.38, ALogP 2.93, HBA 7, HBD 2, PSA 114.91, QED 0.56
Compound (SMILES): COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)[nH]c(=O)c23)c1
InChIKey: IKLXSHDEPYGLRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 332.39, ALogP 2.31, HBA 6, HBD 3, PSA 106.02, QED 0.68
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: XCUXAMZFZYDIPS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: KSZCLJVWTZYNHV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1
InChIKey: MFFUYEOGICAKCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.4, ALogP 1.7, HBA 4, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: TWUJXLORHMDNAN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.4, ALogP 2.93, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): CN(C)/C=C/C=C1C(=O)CCCC1=O
InChIKey: NTATWNGYBCNGDV-XBXARRHUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 193.25, ALogP 1.31, HBA 3, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
InChIKey: GXPQVRIHPFBPOG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 280.34, ALogP 1.01, HBA 6, HBD 2, PSA 90.86, QED 0.85
Compound (SMILES): CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO.Cl
InChIKey: DJXBNIMDKDAPSR-UFJWZKLXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PXTOBFKTYOPTQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.45, ALogP 4.18, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: YBAWMCIYEPWXPM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.37, ALogP 2.42, HBA 6, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: DJDBVVIJYBSLIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 307.38, ALogP 3.17, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): O=C(O)C1Nc2ccccc2C2C=CCC12
InChIKey: WRJCENKZISEXPF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 215.25, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: GKNPSSNBBWDAGH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: SUSRORUBZHMPCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.13, ALogP 4.48, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): CN1CCN(c2ccnc(N)n2)CC1
InChIKey: XEKHYAPKOUIALX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 193.25, ALogP -0.19, HBA 5, HBD 1, PSA 58.28, QED 0.67
Compound (SMILES): c1ccc(OCCNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1
InChIKey: MBDYMQCXLMADKW-RTBURBONSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1
InChIKey: MBDYMQCXLMADKW-MOPGFXCFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@@H](c2ccccc2)CO1
InChIKey: FBLWRLZXMWQVMJ-YLJYHZDGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: DSZAPUPSEUYRJU-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: XDMUHNCCYHIUIM-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): c1ccc(OCCNC[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 777.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): N=C(N)Nc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: WNJKNADHWJKYGZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.3, ALogP 2.6, HBA 3, HBD 3, PSA 87.68, QED 0.49
Compound (SMILES): CN1CCN(c2cc(N)nc(N)n2)CC1
InChIKey: RBHNSRTVBDSNLG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 208.27, ALogP -0.61, HBA 6, HBD 2, PSA 84.3, QED 0.64
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of MDH2 (unknown origin)
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1
InChIKey: QTEYPAXEBVFYCM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.75, ALogP 3.42, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCc2ccccc2C1
InChIKey: LZWDVLLURPUKQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Cavia porcellus
UniProt: P50407
Assay: Agonist activity at 5HT7 receptor assessed as relaxation of substance P-induced Dunkin-Hartley guinea pig ileum contraction
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.66, ALogP 5.62, HBA 3, HBD 0, PSA 26.79, QED 0.4