lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: RHDRZFXISWDZNM-FGQYDPOTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 944.09, ALogP 0, HBA 10, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
InChIKey: UTFZYZHNIWJQEY-DOTOQJQBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.38, ALogP 5.02, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIKey: YMEFWDUFQSXCFI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 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 order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 536.51, ALogP 3.69, HBA 6, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: NMYFWYJLWVJPAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): C[n+]1cccnc1Cl
InChIKey: QZLUCAPHRNBQKI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate and 100 nM HDAC8 preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.37
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): C[C@H]1CNC(=O)c2ncn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: ZPDUZRKQTNYYQZ-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His-tagged human recombinant wild type TRKA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: GLNYLXVXKIBWGK-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in HEK293 cells assessed as reduction in DHT-induced transcriptional activation of androgen receptor incubated for 24 hrs by Steady-Glo assay
Measurement: IC50 = 79.75 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from adrenergic alpha 1A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: QJXIDXIADATUOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 by fluorescence microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 746.3, ALogP 7.66, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.71, ALogP 2.75, HBA 11, HBD 4, PSA 139.27, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: YEDLOLJNNJYOJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.39, ALogP 3.9, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): Cc1ccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)cc1
InChIKey: SSUQJWNLIQTLAA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR receptor expressed in CHO-K1 cells assessed as decrease in intracellular cAMP level measured after 1 hr by LANCE ultra cAMP assay
Measurement: EC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UPLTVVPNBXNLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to DNA-tagged P13kgamma (unknown origin) assessed as dissociation constant by quantitative PCR analysis
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 418.45, ALogP 2.72, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCNC(=O)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGVRMPOEWONZOW-CSJZEXOISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human Y5R expressed in HEC-1B cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1122.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: FPCVEMDOUNFDAI-VBRZYZOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING REF variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 691.54, ALogP -0.05, HBA 19, HBD 6, PSA 263.17, QED 0.12
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: JQGJIYCAHPIARZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.54, HBA 9, HBD 3, PSA 115.8, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-PIAHHGHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged human recombinant p38alpha expressed in Escherichia coli by Lanthascreen Binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Br)cc2)o1)NO
InChIKey: YNWLMVWHXKRQRH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys (trifluoroacety1)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 302.73 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.27, ALogP 3.29, HBA 5, HBD 3, PSA 104.46, QED 0.33
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells coexpressing wild type GRK2 assessed as arrestin-3 recruitment using coelenterazine as substrate incubated for 40 mins by BRET assay
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)nn(C)c2C)c(F)c(-c2ccnc3nc[nH]c23)c1
InChIKey: OIGZERUJQVCATD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4 (unknown origin) measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 3.54, HBA 6, HBD 2, PSA 105.56, QED 0.51
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: RHDRZFXISWDZNM-FGQYDPOTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of sCy5-MT-I from human MC5R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 944.09, ALogP 0, HBA 10, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
InChIKey: UTFZYZHNIWJQEY-DOTOQJQBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.38, ALogP 5.02, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: NMYFWYJLWVJPAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length human HDAC8 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: GLNYLXVXKIBWGK-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at N-terminal FLAG-tagged human LPS2/P2Y10 A163F mutant transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from adrenergic alpha 2A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: QJXIDXIADATUOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from human ERG by PatchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.3, ALogP 7.66, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.71, ALogP 2.75, HBA 11, HBD 4, PSA 139.27, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: YEDLOLJNNJYOJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.39, ALogP 3.9, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): Cc1ccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)cc1
InChIKey: SSUQJWNLIQTLAA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as reduction in beta-arrestin 2 recruitment measured after 1.5 hrs by PathHunter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UPLTVVPNBXNLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to DNA-tagged P14kbeta (unknown origin) assessed as dissociation constant by quantitative PCR analysis
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.45, ALogP 2.72, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: FPCVEMDOUNFDAI-VBRZYZOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 691.54, ALogP -0.05, HBA 19, HBD 6, PSA 263.17, QED 0.12
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: JQGJIYCAHPIARZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.54, HBA 9, HBD 3, PSA 115.8, QED 0.49
Compound (SMILES): CCC(=O)N[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UDAUUIJOQIYHBS-JOGMTIBBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1192.39
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Br)cc2)o1)NO
InChIKey: YNWLMVWHXKRQRH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using Boc-Lys (trifluoroacety1)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.27, ALogP 3.29, HBA 5, HBD 3, PSA 104.46, QED 0.33
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells coexpressing wild type GRK2 assessed as arrestin-3 recruitment using coelenterazine as substrate incubated for 40 mins by BRET assay
Measurement: EC50 = 6478 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)nn(C)c2C)c(F)c(-c2ccnc3nc[nH]c23)c1
InChIKey: OIGZERUJQVCATD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.49, ALogP 3.54, HBA 6, HBD 2, PSA 105.56, QED 0.51
Compound (SMILES): CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
InChIKey: UTFZYZHNIWJQEY-DOTOQJQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length hERG channel expressed in CHO cells at -40 mV holding potential incubated for 3 to 4 mins by whole-cell voltage clamp method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.38, ALogP 5.02, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: NMYFWYJLWVJPAQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant full-length human HDAC9 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY600135 from 5-HT1A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.71, ALogP 2.75, HBA 11, HBD 4, PSA 139.27, QED 0.29
Compound (SMILES): Cc1ccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)cc1
InChIKey: SSUQJWNLIQTLAA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as reduction in beta-arrestin 2 recruitment measured after 1.5 hrs by PathHunter assay
Measurement: EC50 = 44810 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UPLTVVPNBXNLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to DNA-tagged VPS34 (unknown origin) assessed as dissociation constant by quantitative PCR analysis
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.45, ALogP 2.72, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCNC(=O)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGVRMPOEWONZOW-CSJZEXOISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1122.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: FPCVEMDOUNFDAI-VBRZYZOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING Q variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 691.54, ALogP -0.05, HBA 19, HBD 6, PSA 263.17, QED 0.12
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: JQGJIYCAHPIARZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.54, HBA 9, HBD 3, PSA 115.8, QED 0.49
Compound (SMILES): CCC(=O)N[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UDAUUIJOQIYHBS-JOGMTIBBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1192.39
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant full-length human HDAC10 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.71, ALogP 2.75, HBA 11, HBD 4, PSA 139.27, QED 0.29
Compound (SMILES): Cc1ccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)cc1
InChIKey: SSUQJWNLIQTLAA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR receptor expressed in CHO-K1 cells assessed as reduction in beta-arrestin 2 recruitment measured after 1.5 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCNC(=O)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGVRMPOEWONZOW-CSJZEXOISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ by calcium2+ aequorin assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1122.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: FPCVEMDOUNFDAI-VBRZYZOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 691.54, ALogP -0.05, HBA 19, HBD 6, PSA 263.17, QED 0.12
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: JQGJIYCAHPIARZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.54, HBA 9, HBD 3, PSA 115.8, QED 0.49
Compound (SMILES): CCC(=O)N[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UDAUUIJOQIYHBS-JOGMTIBBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells by miniGsi assay
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1192.39
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in human HEK293 cells incubated for 2 hrs by TAMRA based fuorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human dopamine D4 receptor transfected in HEK293T cells co-transfected with Galpha-qi assessed as activation of GPCR-mediated receptor signaling incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49