lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@@H](C)N1
InChIKey: LWPPVRZWNRKLJH-OAGGEKHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 1.56, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CC(=C)C
InChIKey: GGLPOFNLJZZVAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 180.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 554.7, ALogP 5.53, HBA 9, HBD 3, PSA 99.58, QED 0.15
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)C2)C1=O
InChIKey: JEJOJVXORKVRDL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 457.37, ALogP 3.45, HBA 3, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: ZKZPHQPTGZBOHB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to DCN1 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 542.05, ALogP 4.66, HBA 12, HBD 0, PSA 120.86, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cl.O=C(Cc1cc[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DLJSEZYVJSIPMT-NYOJXWEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 37.78 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: IIVCDBIBOGOXBU-NXDMJTDOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1020.2
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCC(=O)NO)s2)c(OC)c1
InChIKey: TWQBOHAJCMVISD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.47, ALogP 2.62, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: MJGWIGHIQLEJMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR
Measurement: IC50 = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.12, ALogP 6.35, HBA 4, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: ZCHZOTXCLWRNTF-VJUOEERUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 2.96, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: HZDZFKPGNSHRDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 574.77, ALogP 6.06, HBA 6, HBD 1, PSA 79.26, QED 0.22
Compound (SMILES): Cc1cc(CCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VVMVYBJXHHXSSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 2023.7 nM (pChEMBL 5.690000057220459)
Descriptors: MW 463.46, ALogP 4.15, HBA 6, HBD 1, PSA 86.35, QED 0.57
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: AOMXASJNOXDGQS-MHORFTMASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 374.55, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(Cl)c1OC(C)(C)C(=O)O
InChIKey: HYKCTJDLYFUROT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.85, ALogP 4.18, HBA 7, HBD 1, PSA 95.58, QED 0.54
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: QAYNRSVXRSVFGO-CEUCYRDJSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 345.35, ALogP 2.88, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: YTDWCUZDAXLKFU-JOCHJYFZSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 485.6, ALogP 4.16, HBA 9, HBD 2, PSA 115.44, QED 0.41
Compound (SMILES): O=S(=O)(Oc1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: HNBHTMGDVLPSOT-HSTUYHSTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 653.55, ALogP 7.27, HBA 7, HBD 0, PSA 73.02, QED 0.08
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: LKMNVWCDUCOIDP-AULYBMBSSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 354.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.39, ALogP 3.05, HBA 6, HBD 4, PSA 113.16, QED 0.62
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: KZEBVSZDNUJETP-HFVQNJLVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 614.75, ALogP 6.52, HBA 5, HBD 4, PSA 116.34, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: HSRTVRBOFWARDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 319.39, ALogP 2, HBA 3, HBD 2, PSA 92.5, QED 0.9
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: LFRZWTUDQUJIOZ-ZWKOTPCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.26, ALogP 4.7, HBA 5, HBD 2, PSA 89.6, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-CAMZNCDDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1215.47
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: GCEDZTWELCPACO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.48, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: RTULGPVETKENAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 160.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 579.81, ALogP 6.73, HBA 6, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: VLYKWSMXOXFMGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 462.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 498.54, ALogP 3.95, HBA 9, HBD 2, PSA 120.26, QED 0.25
Compound (SMILES): Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: KJDAPEOBMGLZBI-VXKWHMMOSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.57, ALogP 1.57, HBA 8, HBD 2, PSA 107.76, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: BJBCVCPNYGJCHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.76, ALogP 6.3, HBA 6, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1
InChIKey: CDWXREOLGKHQQP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 367.4, ALogP 2.71, HBA 5, HBD 4, PSA 103.6, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: RSQNWFQGKRBBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to NLuc human A2A adenosine receptor expressed in HEK293-A cells in presence of 1 uM ZM241385 by NanoBRET binding assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1197.49
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: WCQVFUXKLAALTE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.42, ALogP 4.06, HBA 4, HBD 3, PSA 87.24, QED 0.31
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1
InChIKey: JSRSTHPRYBNVDX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by LC-MS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.52, ALogP 5.21, HBA 6, HBD 1, PSA 70.84, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)OC(C)(C)C
InChIKey: ZOTJPWIOCKAMRG-MKICQXMISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopy
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 462.67, ALogP 4.45, HBA 8, HBD 2, PSA 93.06, QED 0.18
Compound (SMILES): Cc1c(C(=O)Nc2cnn([C@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)noc1-c1ccccn1
InChIKey: RYYCROZTNZWKDJ-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 22570 nM (pChEMBL 4.650000095367432)
Descriptors: MW 509.41, ALogP 6.14, HBA 6, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): COCCN(CCOC)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WBXBKBULHNSKQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by TR-FRET based Adapta assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.49, ALogP 2.08, HBA 10, HBD 0, PSA 90.66, QED 0.45
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: VFINZLQIZIOBLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.52, ALogP 4.14, HBA 4, HBD 1, PSA 112.95, QED 0.36
Compound (SMILES): CC(=O)NCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: XBFHFSQZZHQPIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by TR-FRET based Adapta assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.44, ALogP 1.53, HBA 9, HBD 2, PSA 110.09, QED 0.54
Compound (SMILES): Cc1cc(I)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: SVLAHMNAIPTSSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] DPCPX from mouse adenosine A1 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.35, ALogP 5.43, HBA 5, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c12
InChIKey: ADSUFZBNRIJHHG-DNKSNICWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.47, ALogP 3.54, HBA 5, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): N[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H]1O
InChIKey: HZHZTWSOBKLCAM-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane incubated for 60 mins by gamma counter method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 468.32, ALogP 1.98, HBA 8, HBD 3, PSA 101.88, QED 0.5
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: NGPXAOWJBUFQFX-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.4, ALogP 4.31, HBA 6, HBD 2, PSA 98.83, QED 0.61
Compound (SMILES): CCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: PTIWUIAAGUMGEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition Activity Assay: The presently disclosed compounds find use in inhibiting the activity of the enzyme HPK1. HPK1, also referred to as mitogen activated protein kinase kinase kinase kinase 1 or MAP4K1, is a member of the germinal center kinase subfamily of Ste20-related serine/threnonine kinases. HPK1 functions as a MAP4K by phosphorylating and activating MAP3K proteins, including MEKK1, MLK3 and TAK1, leading to the activation of the MAPK Jnk.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 342.83, ALogP 3.73, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIKey: FGPQIEDRTXLBES-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.93, ALogP 4.08, HBA 7, HBD 1, PSA 80.24, QED 0.55
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C)c5c(N)ncnc54)c3)cc2n1
InChIKey: KZFCVIQBXJCXLU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 411.47, ALogP 3.88, HBA 8, HBD 2, PSA 103.77, QED 0.45
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIKey: HSYYLBRNKCHQFK-WELVUVILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled PGC-1 coactivator recruitment incubated for 10 mins measured by TR-FRET assay
Measurement: IC50 = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 742.99, ALogP 9.2, HBA 6, HBD 4, PSA 116.22, QED 0.03
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCC[C@H]3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human APC-labeled RORgammat LBD (262 to 518 residues) transfected in Escherichia coli BL21 (DE3) assessed as biotinylated SRC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC(F)(F)CN)c12
InChIKey: RBUPCHFLQXUXJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 526.93, ALogP 3.89, HBA 7, HBD 3, PSA 135.88, QED 0.32
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)cc1
InChIKey: HHBRIBWQEWGZSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.61, ALogP 4.52, HBA 8, HBD 2, PSA 124.27, QED 0.19
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCN)c12
InChIKey: CVWBCRURJFFDOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 490.95, ALogP 3.65, HBA 7, HBD 3, PSA 135.88, QED 0.32
Compound (SMILES): CC(NC(=O)c1cnn(C)c1N)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: ATCIIHRALMXYKU-WISNAQHKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 615.8, ALogP 2.49, HBA 8, HBD 4, PSA 168.52, QED 0.3
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIKey: SFWLKZJNLNIABS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 4679 nM (pChEMBL 5.329999923706055)
Descriptors: MW 521.37, ALogP 4.12, HBA 8, HBD 1, PSA 104.81, QED 0.44
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KZEKPERUEWEVSS-QOEXFKEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 827.83, ALogP 5.28, HBA 7, HBD 5, PSA 174.17, QED 0.12
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4=O)ncc2C(F)(F)F)CC1
InChIKey: USEARZGMRUHRRW-TXEJJXNPSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 5148.5 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.41, ALogP 3.16, HBA 6, HBD 4, PSA 104.96, QED 0.62
Compound (SMILES): O=C(O)CCc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: ALLMKXCUURSYGS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from Bcl-xl (unknown origin) incubated for 2 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 450.31, ALogP 4.13, HBA 4, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: IEWRKCWOPVDYLH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.6, ALogP 4.44, HBA 8, HBD 2, PSA 101.28, QED 0.29
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: WRQYCBDVBKXRPN-JKNLKRECSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 714.67, ALogP 6.31, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): Cn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: HUDGQDMMFLDCAM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to human PRMT5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 110000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 255.28, ALogP 0.78, HBA 5, HBD 2, PSA 89.59, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1
InChIKey: XSVZFWPNIDCBRR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccco1
InChIKey: PXYFSXXHPRRURB-LYYAMDBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 33.27 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): Cc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIKey: AIWLOFZSVQLGOB-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: QXSHKYVXNYQFFB-XBXGTLAGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 4405.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.43, ALogP 3.88, HBA 6, HBD 4, PSA 104.96, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccncc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: MUVVNYCQISPDSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human HDAC6 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.41, ALogP 3.29, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCOC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RVJDAOWTYAVAHK-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 582.71, ALogP 4.27, HBA 9, HBD 2, PSA 133.83, QED 0.4
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-XZNQUXSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1152.32
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: UKKLNFNAAXWSFY-HEHGFKMXSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 3568.34
Compound (SMILES): Cc1cc(F)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: GIFTWWDTQQTTNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.44, ALogP 4.97, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc[nH]1
InChIKey: SPUWCPMVVGFCLA-GLLLEQLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(C#N)c2)n1
InChIKey: XQALNUCOQAIYDW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.38, ALogP 3.99, HBA 5, HBD 1, PSA 85.39, QED 0.78
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1CC1(O)COC1
InChIKey: JKNUXLQJOPGNNC-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.51, ALogP 1.42, HBA 11, HBD 3, PSA 143.07, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)ncnc2n1C
InChIKey: DCOXMFDDEKIJAR-MRVPVSSYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 256.31, ALogP 1.41, HBA 6, HBD 1, PSA 83.76, QED 0.83
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NC(=O)c4ccc(CN(C)C)cc4)nc32)CC1
InChIKey: FGNMEPZMKGGSMD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL075-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 602.83, ALogP 3.23, HBA 10, HBD 1, PSA 88.9, QED 0.36
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: AZCQVXQDPAAIHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1792 nM (pChEMBL 5.75)
Descriptors: MW 327.45, ALogP 2.48, HBA 3, HBD 2, PSA 92.5, QED 0.84
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)(F)F)cc13
InChIKey: QGAFXDXPDLWRKR-PVAVHDDUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Citalopram from sigma-2 receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.38, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: KDEKUQAFQHFZPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.32, ALogP 3.26, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: SFNVUZGWWDUWJI-ATJRSEPMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 541.69, ALogP 5.32, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: PMOGZOJPMLRYGM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 456.55, ALogP 3.67, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC1=O
InChIKey: NEDJZMSZNJMQAV-CMOCDZPBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 689.87, ALogP 0.14, HBA 10, HBD 8, PSA 237.36, QED 0.06
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-UXBLZVDNSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Inhibition of recombinant CDK3 (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): O=C(NCCc1cccc(Br)c1)Nc1ccc(Cl)cc1
InChIKey: TZLBYOCJWGWKFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.65, ALogP 4.47, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-YTAGXALCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1152.32