lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: NAFMCDLLMRKVNJ-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.55, ALogP 4.02, HBA 8, HBD 1, PSA 103.19, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HGOIJUTXACYYTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 456.51, ALogP 4.68, HBA 9, HBD 0, PSA 91.33, QED 0.35
Compound (SMILES): CC(C)NCCN(c1cc(Cl)cc(Cl)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: NCPSPEUSGOPVQV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 455.39, ALogP 5.47, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): CO[C@]1(C)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1C)=C2O
InChIKey: FTSZDPCKVAXHPT-RQNOJGIXSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Human ACC1 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC1 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC1 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 1.75 μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.92, ALogP 5.57, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting method
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: DGRHJZMAQQIHDX-BWKNWUBXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimulation pre-incubated for 10 mins followed by dopamine challenge by Fluo-4AM based fluorometric analysis
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.61, ALogP 4.96, HBA 6, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(Cl)cc2Cl)C1
InChIKey: DIZHQHRVPINGBC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluorescence polarization assay (Molecular Devices) in which binding of hydrolyzed cyclic nucleotide substrate to immobilized metal coordination complexes increases fluorescence polarization (FP). Tetramethylrhodamine (TAMRA)-cGMP and fluorescein-cAMP were used as substrates, each at final concentration of 50 nmol/L. The PDE assay was done according to the manufacturer's specifications using either whole cell lysates or recombinant enzymes. FP was measured at excitation, emission wavelengths of either 530,590 nm for TAMRA-cGMP or 485,530 nm for fluorescein-cAMP using a Synergy4 (Biotek) microplate reader.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.3, ALogP 6.05, HBA 3, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C receptor expressed in Flp-IN HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SVPYHIXSUHWOCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 4.63, HBA 8, HBD 0, PSA 78.19, QED 0.33
Compound (SMILES): COc1cc(F)cc(N(CCO)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: BTNQULFFKVGNOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.45, ALogP 2.76, HBA 8, HBD 2, PSA 96.53, QED 0.45
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIKey: VCNJSFBAEBDCKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 458.57, ALogP 4.41, HBA 8, HBD 1, PSA 91.32, QED 0.38
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting method
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4c(C)nn(C)c4C)nc3c2)c1
InChIKey: WCHAWRNEALMUFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.54, ALogP 4.18, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](C)N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AHWOGVXLWKIELS-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: JDDJMJIAWGNUGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.46, ALogP 3.56, HBA 7, HBD 2, PSA 96.39, QED 0.46
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: NAFMCDLLMRKVNJ-GOSISDBHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.55, ALogP 4.02, HBA 8, HBD 1, PSA 103.19, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HGOIJUTXACYYTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.51, ALogP 4.68, HBA 9, HBD 0, PSA 91.33, QED 0.35
Compound (SMILES): CC(C)NCCN(c1cc(Cl)cc(Cl)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: NCPSPEUSGOPVQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.39, ALogP 5.47, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: DGRHJZMAQQIHDX-BWKNWUBXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activity at human muscarinic acetylcholine receptor M1 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylcholine by FLIPR assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 515.61, ALogP 4.96, HBA 6, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEK-T cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SVPYHIXSUHWOCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 476.54, ALogP 4.63, HBA 8, HBD 0, PSA 78.19, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIKey: VCNJSFBAEBDCKK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 458.57, ALogP 4.41, HBA 8, HBD 1, PSA 91.32, QED 0.38
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4c(C)nn(C)c4C)nc3c2)c1
InChIKey: WCHAWRNEALMUFZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.54, ALogP 4.18, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](C)N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AHWOGVXLWKIELS-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: JDDJMJIAWGNUGT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.46, ALogP 3.56, HBA 7, HBD 2, PSA 96.39, QED 0.46
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: NAFMCDLLMRKVNJ-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 469.55, ALogP 4.02, HBA 8, HBD 1, PSA 103.19, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HGOIJUTXACYYTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.51, ALogP 4.68, HBA 9, HBD 0, PSA 91.33, QED 0.35
Compound (SMILES): CC(C)NCCN(c1cc(Cl)cc(Cl)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: NCPSPEUSGOPVQV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.39, ALogP 5.47, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting method
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: DGRHJZMAQQIHDX-BWKNWUBXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activity at human muscarinic acetylcholine receptor M3 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylcholine by FLIPR assay
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.61, ALogP 4.96, HBA 6, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 5680 nM (pChEMBL 5.245999813079834)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(Cl)cc2Cl)C1
InChIKey: DIZHQHRVPINGBC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluorescence polarization assay (Molecular Devices) in which binding of hydrolyzed cyclic nucleotide substrate to immobilized metal coordination complexes increases fluorescence polarization (FP). Tetramethylrhodamine (TAMRA)-cGMP and fluorescein-cAMP were used as substrates, each at final concentration of 50 nmol/L. The PDE assay was done according to the manufacturer's specifications using either whole cell lysates or recombinant enzymes. FP was measured at excitation, emission wavelengths of either 530,590 nm for TAMRA-cGMP or 485,530 nm for fluorescein-cAMP using a Synergy4 (Biotek) microplate reader.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.3, ALogP 6.05, HBA 3, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human 5-HT5A receptor expressed in Flp-In CHO cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SVPYHIXSUHWOCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 476.54, ALogP 4.63, HBA 8, HBD 0, PSA 78.19, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIKey: VCNJSFBAEBDCKK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 4.41, HBA 8, HBD 1, PSA 91.32, QED 0.38
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting method
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4c(C)nn(C)c4C)nc3c2)c1
InChIKey: WCHAWRNEALMUFZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4.18, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](C)N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AHWOGVXLWKIELS-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: JDDJMJIAWGNUGT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 3.56, HBA 7, HBD 2, PSA 96.39, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: NAFMCDLLMRKVNJ-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.02, HBA 8, HBD 1, PSA 103.19, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HGOIJUTXACYYTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 4.68, HBA 9, HBD 0, PSA 91.33, QED 0.35
Compound (SMILES): CC(C)NCCN(c1cc(Cl)cc(Cl)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: NCPSPEUSGOPVQV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 455.39, ALogP 5.47, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting method
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 5580 nM (pChEMBL 5.252999782562256)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(Cl)cc2Cl)C1
InChIKey: DIZHQHRVPINGBC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluorescence polarization assay (Molecular Devices) in which binding of hydrolyzed cyclic nucleotide substrate to immobilized metal coordination complexes increases fluorescence polarization (FP). Tetramethylrhodamine (TAMRA)-cGMP and fluorescein-cAMP were used as substrates, each at final concentration of 50 nmol/L. The PDE assay was done according to the manufacturer's specifications using either whole cell lysates or recombinant enzymes. FP was measured at excitation, emission wavelengths of either 530,590 nm for TAMRA-cGMP or 485,530 nm for fluorescein-cAMP using a Synergy4 (Biotek) microplate reader.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.3, ALogP 6.05, HBA 3, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by liquid scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by liquid scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 8810 nM (pChEMBL 5.054999828338623)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(Cl)cc2Cl)C1
InChIKey: DIZHQHRVPINGBC-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluorescence polarization assay (Molecular Devices) in which binding of hydrolyzed cyclic nucleotide substrate to immobilized metal coordination complexes increases fluorescence polarization (FP). Tetramethylrhodamine (TAMRA)-cGMP and fluorescein-cAMP were used as substrates, each at final concentration of 50 nmol/L. The PDE assay was done according to the manufacturer's specifications using either whole cell lysates or recombinant enzymes. FP was measured at excitation, emission wavelengths of either 530,590 nm for TAMRA-cGMP or 485,530 nm for fluorescein-cAMP using a Synergy4 (Biotek) microplate reader.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.3, ALogP 6.05, HBA 3, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human Alpha1A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 5830 nM (pChEMBL 5.234000205993652)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human Alpha1B receptor expressed in HEK-T cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 2060 nM (pChEMBL 5.685999870300293)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human Alpha1D receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1
InChIKey: CDKCTEJHUVKKNR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cl.Clc1cccc2c1CN(CCCCc1nc3ccccc3s1)CC2
InChIKey: LVPRBIUAEJRMDZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human Alpha2A receptor expressed in MDCK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 14700 nM (pChEMBL 4.833000183105469)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]Rauwolscine from human Alpha2B receptor expressed in HEK-T cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2
InChIKey: PSYAJOBNPBYKRW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding Assay or Functional Activity Assay: Further, the compounds of the invention may be tested in binding assays and functional activity assays by well known methods for other physiologically important receptors such as, but not limited to, the hERG channel, other serotonin receptors (specifically 5-HT1B, 5-HT1D, receptors, lack of agonist activity at 5-HT2B receptors, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors), dopaminergic receptors (specifically D1, D2, and D3), GABAA receptors, adrenergic receptors and monoamine transporters.
Measurement: Ki > 8990 nM (pChEMBL 5.046000003814697)
Descriptors: MW 433.96, ALogP 4.62, HBA 6, HBD 1, PSA 65.37, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIKey: LILDBTJYRFAMFE-VCSLONGPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Rauwolscine from human Alpha2C receptor expressed in MDCK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 416.53, ALogP 6.75, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): CO[C@]1(C)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1C)=C2O
InChIKey: FTSZDPCKVAXHPT-RQNOJGIXSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.92, ALogP 5.57, HBA 3, HBD 2, PSA 58.56, QED 0.67