lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of NEK1 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CRFHZXHUGPCWJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB were tested in Z′-Lyte assays. All assays were performed with ATP concentrations of Km for each kinase. BRD4_1 binding was tested using an AlphaScreen assay. All protocols are available from Life Technologies.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 410.46, ALogP 2.23, HBA 7, HBD 2, PSA 121.52, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Antagonist activity at ERRgamma LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins prior to ATP-stimulation by calcium influx assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  7220 nM (pChEMBL 5.140999794006348)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in intracellular calcium response and measured for 3 mins by FLIPR calcium 6 assay
Measurement: EC50 = 0.2931 nM (pChEMBL 9.529999732971191)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFFR1 expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: LGLHCXISMKHLIK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Inhibition of NEK4 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha by TR-FRET assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic Alpha-1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  14690 nM (pChEMBL 4.833000183105469)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as blockade of compound induced intracellular calcium response by measuring Bantag-1 pIC50 preincubated for 10 mins with Bantag-1 followed by compound addition and measured for 3 mins by FLIPR calcium 6 assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]Tyr-NPFF from human NPFFR2 expressed in green monkey Cos-1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Inhibition of NEK7 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta by TR-FRET assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to adrenergic Alpha-1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.4207 nM (pChEMBL 9.380000114440918)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Antagonist activity at human NPFFR1 expressed in CHO cells assessed as reversal of NPVF-induced inhibition of forskolin-stimulated cAMP accumulation incubated for 10 mins by liquid scintillation counting method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
Assay: Inhibition of NEK9 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at LXRalpha by TR-FRET assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5830 nM (pChEMBL 5.234000205993652)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed as blockade of compound induced IP-1 accumulation by measuring Bantag-1 pIC50 in presence of Bantag-1 incubated for 60 mins by HTRF assay
Measurement: IC50 = 19.41 nM (pChEMBL 7.710000038146973)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38a in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at LXRbeta by TR-FRET assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to adrenergic alpha2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed as increase in intracellular calcium response and measured for 3 mins by FLIPR calcium 6 assay
Measurement: EC50 = 2.992 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38a interaction site in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at RARalpha by TR-FRET assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic Alpha-2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition EG5 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed as blockade of compound induced intracellular calcium response by measuring Bantag-1 pIC50 preincubated for 10 mins with Bantag-1 followed by compound addition and measured for 3 mins by FLIPR calcium 6 assay
Measurement: IC50 = 4.256 nM (pChEMBL 8.369999885559082)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha LBD in human MCF7 cells assessed as induction of cell proliferation after up to 6 days by celltiter-glo assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at endogenous mouse BB3 in mouse B16 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 13.46 nM (pChEMBL 7.869999885559082)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of P70S6KB in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta LBD by cell based luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to adrenergic beta2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PEK in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD by cell based luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to adrenergic beta3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Inhibition of PHKg2 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD by cell based luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PIP5K2A in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta LBD by cell based luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PIK3C2B in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD by cell based luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PIP5K2A LIP1 labeling site in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at human ERRalpha LBD by cell based luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PIP5K2B in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Antagonist activity at human ERRgamma LBD by cell based luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha LBD in human MCF7 cells assessed as inhibition of estradiol-induced cell proliferation after up to 6 days by celltiter-glo assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIP5K3 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human ERbeta LBD by cell based luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11B (SINGLE PROTEIN), Homo sapiens
UniProt: P21127
Assay: Inhibition of PITSLRE in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPARalpha LBD by cell based luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma LBD by cell based luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta LBD by cell based luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha LBD by cell based luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 K1 site in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at N-terminal His-tagged ERRalpha (unknown origin) (145 to 423 residues) using fluor-ILRKLLQE as substrate by Fluorescence polarization assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 K2 site in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of PRKDC in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic M2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PRP4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q13523
Assay: Inhibition of PRP4 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Inhibition of PRPK in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic M4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic M5 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of SGK3 K1 site in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of SGK3 K2 site in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to mGluR2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of SLK in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Binding affinity to mGluR4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of SMG1 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Binding affinity to mGluR6 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Binding affinity to mGluR8 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67