lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21
InChIKey: YPCLFHBYRDLMJY-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.31, ALogP 2.17, HBA 8, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: IDVXTFYPPUNLDO-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.31, ALogP 2.01, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1
InChIKey: HUDVRTTVWXVPMO-HLDOLBPXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 526.44, ALogP 3.22, HBA 7, HBD 2, PSA 78.43, QED 0.33
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1
InChIKey: WFQCEVIDLOLEDG-UOLJZGQOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 556.46, ALogP 2.59, HBA 8, HBD 3, PSA 98.66, QED 0.25
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC[C@@H](c2ccccc2)O1
InChIKey: QZFPTSHPKIDPDG-XLIONFOSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: QZFPTSHPKIDPDG-YLJYHZDGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO 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): COc1cccc(OC)c1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: GEQVVCLGCINCDF-YLJYHZDGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO 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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2nncc3cc(-c4c(C)ccc5c(NC6CC6)noc45)ccc23)[C@@H](C)C1
InChIKey: WMURFNLBNNBFQO-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.55, ALogP 4.38, HBA 7, HBD 1, PSA 87.39, QED 0.49
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(NC(C)C)nncc2c1
InChIKey: DYSGCGRDHIJLBK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.46, ALogP 5.14, HBA 6, HBD 2, PSA 75.87, QED 0.5
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: RXQPWAXTLUQACC-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human recombinant GST-tagged p38beta-induced ATF2 phosphorylation
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3814 nM (pChEMBL 5.420000076293945)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3614 nM (pChEMBL 5.440000057220459)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 3.21, HBA 3, HBD 4, PSA 91.49, QED 0.45
Compound (SMILES): Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: NPIOYRIZNLPLDH-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO1 in rat spleen microsomal fraction assessed as carbon monoxide production
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.77, ALogP 2.91, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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: 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 = 3380 nM (pChEMBL 5.46999979019165)
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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 369.39, ALogP 2.07, HBA 10, HBD 2, PSA 144.04, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cc[nH]c3)ncc(OCCCN)c21
InChIKey: BFFORFSCMCLHMJ-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 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 368.4, ALogP 1.81, HBA 9, HBD 3, PSA 146.69, QED 0.42
Compound (SMILES): c1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: RKRVRTJVCWZOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 277.37, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YDXKUUFNKUXOBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.39, ALogP 3.94, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: LWQXKZOHKORPRL-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.36, ALogP 4.65, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: LJIDXOGVDUDHSV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 307.39, ALogP 3.64, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Oc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: OZOVJRMTVPPLSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.37, ALogP 3.34, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): N#Cc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: OZNMWGJECFCZKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 302.38, ALogP 3.5, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cn[nH]c3)ncc(OCCCN)c21
InChIKey: SFFXQQVPUQMHAP-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 1.2, HBA 10, HBD 3, PSA 159.58, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC3CC3)ncc(OCCCN)c21
InChIKey: UBGKZPSSXPFLIM-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 = 3900 nM (pChEMBL 5.409999847412109)
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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
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: 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 = 1130 nM (pChEMBL 5.949999809265137)
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: 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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.4
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: NLFXDTKFNGHPEX-UYGLSEIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 687.8, ALogP 0.18, HBA 10, HBD 6, PSA 245.72, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: QZNPCYHQZUARSO-UYGLSEIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 660.78, ALogP 0.79, HBA 10, HBD 6, PSA 222.86, QED 0.13
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C
InChIKey: UWEUXBUDBJQKPS-LMSMQYTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 865.06, ALogP 3.3, HBA 9, HBD 7, PSA 225.89, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C
InChIKey: XANRDWIUBJEDGB-LMSMQYTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 838.04, ALogP 3.9, HBA 9, HBD 7, PSA 203.03, QED 0.14
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(C(N)=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: GZLXERUWCMBEOJ-XKPZCRAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1415.76
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured on delta opioid receptor
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea pig ileum assessed as effect on TAPP-induced response
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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 assessed as slow onset inhibition constant by xanthine-oxidase coupled assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 335.4, ALogP 3.42, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: QXAHOCVRJICIGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 3.33, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: WZZXJQIDLWOBDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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 = 10000 nM (pChEMBL 5)
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha-2A adrenergic receptor (unknown origin)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
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 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 = 220 nM (pChEMBL 6.659999847412109)
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 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 = 5.65 nM (pChEMBL 8.25)
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(C(C)(C)C)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MMUWWLSBKXUHNW-IHZBLBIESA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 741.9, ALogP 0.92, 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 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 = 63.8 nM (pChEMBL 7.199999809265137)
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 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 = 2.84 nM (pChEMBL 8.550000190734863)
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 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 = 13 nM (pChEMBL 7.889999866485596)
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 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 = 0.45 nM (pChEMBL 9.350000381469727)
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 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 = 0.4 nM (pChEMBL 9.399999618530273)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Ki = 6170 nM (pChEMBL 5.210000038146973)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gene assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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 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 = 30 nM (pChEMBL 7.519999980926514)
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: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using IPP and GPP as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 assessed as slow onset inhibition constant by xanthine-oxidase coupled assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5160 nM (pChEMBL 5.289999961853027)
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: 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 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: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition 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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki = 6910 nM (pChEMBL 5.159999847412109)
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: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.61, ALogP 5.08, HBA 4, HBD 2, PSA 77.04, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C)CC3)Oc3ccccc32)cc1
InChIKey: CGFZALLTDMGGLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.53, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: QYJHUOZDBUEKQC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using GPP and [3H]IPP as substrate by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
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: 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 = 1010 nM (pChEMBL 6)
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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
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)Oc3cc(O)ccc32)cc1
InChIKey: VAPBXZGMTDKOBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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)Oc3ccc(O)cc32)cc1
InChIKey: CZKXFMKSBYYNMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 19750 nM (pChEMBL 4.699999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
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: 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 = 400 nM (pChEMBL 6.400000095367432)
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: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Binding affinity to full length His-tagged PARP1 (unknown origin) after 11 mins in presence of NAD+ by TR-FRET assay
Measurement: Ki = 0.376 nM (pChEMBL 9.430000305175781)
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 6158.04 nM (pChEMBL 5.210000038146973)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: LYBUFKRQIFLTMP-XUAPAYBYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK5 (M1 to P292 residues)/p35NCK (M1 to R307 residues) expressed in baculovirus infected sf9 cells using RB-CTF as substrate by filter binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.38, ALogP 3.21, HBA 6, HBD 2, PSA 69.2, QED 0.4