lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)on2)cn1
InChIKey: WFYKNNJLPPHKKE-LBPRGKRZSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.38, ALogP 5.83, HBA 6, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: JGKIEOBSFJFDJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 3.09, HBA 7, HBD 1, PSA 106.54, QED 0.34
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
InChIKey: QPSGQKPZSLFNCS-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9R0N0
Assay: Inhibition of mouse GALK1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.97, ALogP 3.95, HBA 9, HBD 4, PSA 135.39, QED 0.29
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(SCc2ncc[nH]2)nc1N
InChIKey: ZWGXHARBQIAHQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.38, ALogP 3.22, HBA 5, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): Cc1nc(Nc2cccc(N3CCOCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VLRSVMBPXWKSNE-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.69, ALogP 3.78, HBA 9, HBD 1, PSA 121.8, QED 0.46
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccn(C)c5=O)cc4F)cc3n2)CC1
InChIKey: RZDGEHGGZJUCEA-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.58, ALogP 4.43, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: UOTZWGSJNUWUJV-WOZUAGRISA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 422.59, ALogP 3.05, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)NC1=O
InChIKey: ZOPZPCYIDAHBGW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.43, ALogP 4.99, HBA 6, HBD 4, PSA 117.27, QED 0.42
Compound (SMILES): C[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: RZEQDKIIEMKNMN-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 368.44, ALogP 2.08, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NC3(c4ccccc4)CC3)nc2)c1
InChIKey: JEKMZYUDLRSXLF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 3: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a two-fold series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 2.5 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in 5 uM acetic acid. The final concentrations in the assay were 2 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated at room temperature for 15 minutes and before they were read on a Tecan Safire using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.39, ALogP 3.68, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: KIOKWXMEYJCARW-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 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 614.75, ALogP 6.61, HBA 5, HBD 5, PSA 127.34, QED 0.06
Compound (SMILES): CC(C)c1cc(N2CCNCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: KABDGSHSKGXYMJ-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 494.6, ALogP 4.06, HBA 9, HBD 2, PSA 107.01, QED 0.36
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)n3)cc2n1
InChIKey: KNIHEWZKHHTTFR-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 398.43, ALogP 2.96, HBA 9, HBD 2, PSA 116.66, QED 0.46
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CCCC6)CC5)cc4)CC3)c2c1
InChIKey: KPRXWADNIFJJPL-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 = 49.82 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.83, ALogP 7.05, HBA 5, HBD 1, PSA 66.37, QED 0.18
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: SMLYNLQHAYCBJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 803.91, ALogP 3.23, HBA 13, HBD 3, PSA 241.47, QED 0.04
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl
InChIKey: HWQUEZSQZFCECF-ZOWNYOTGSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.46, ALogP 4.47, HBA 7, HBD 3, PSA 104.55, QED 0.42
Compound (SMILES): CCNC(=O)N1C[C@H]2[C@H](C)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@]32C1
InChIKey: UAELFEWPCXTKFL-IDKUMADTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK-499 binding to hERG expressed in HEK293 cells at 60 uM
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.63, ALogP 4.74, HBA 5, HBD 1, PSA 95.32, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4cc(OC)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OFPCUMOZPBINFL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.62, ALogP 3.74, HBA 8, HBD 1, PSA 102.4, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(F)c1
InChIKey: UYUDKJSLNAZBNA-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 = 2526.4 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.33, ALogP 1.2, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)cc5)cc34)C21
InChIKey: UQWFSWVIRVHASZ-XNTDXEJSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His-tagged human HDAC3 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 587.66, ALogP 6.27, HBA 5, HBD 3, PSA 103.69, QED 0.16
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
InChIKey: HLTYLYWZQABRHF-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 380.48, ALogP 3.59, HBA 7, HBD 1, PSA 85.59, QED 0.66
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: PDOPEKODNLOZRJ-FQEVSTJZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.38, ALogP 2.31, HBA 7, HBD 2, PSA 121.98, QED 0.69
Compound (SMILES): COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIKey: WYBOMSCGLGXURH-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 322.32, ALogP 2.77, HBA 5, HBD 0, PSA 72.64, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: WLSYTEVCAWYYAK-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 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 520.64, ALogP 4.31, HBA 9, HBD 2, PSA 110.51, QED 0.26
Compound (SMILES): Cc1nc(Nc2cccc(N3CCN(C)C3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: KVKANZTYGYFKQY-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.71, ALogP 4.29, HBA 8, HBD 1, PSA 115.81, QED 0.45
Compound (SMILES): Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIKey: YTRBUPKEYPDQGD-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: DSHAIQLEQCKJIR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.48, ALogP 3.32, HBA 8, HBD 3, PSA 97.12, QED 0.43
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1)C(=O)O
InChIKey: OFKHUWKCVAFOHU-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 421.38, ALogP 3.34, HBA 6, HBD 1, PSA 86.35, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JEUDLEPKHCVNTK-PJYANRIDSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at Wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as accumulation of inositol phosphate incubated for 3 hrs by liquid scintillation counting method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1123.33
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1ccccc1
InChIKey: XQMMPFLQOCIGRW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.42, ALogP 3.05, HBA 7, HBD 2, PSA 104.87, QED 0.57
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1CC(C)(C)O
InChIKey: UCKXEJGGROBIHG-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 423.53, ALogP 2.43, HBA 10, HBD 3, PSA 133.84, QED 0.57
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C
InChIKey: AAARUSQRQGITCF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 254.3, ALogP 1.5, HBA 6, HBD 2, PSA 95.64, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(N5CCN(C)CC5)c4)nc32)c1
InChIKey: GQRSFWSTSXVQHQ-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 = 341.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 564.69, ALogP 4.84, HBA 9, HBD 2, PSA 108.28, QED 0.31
Compound (SMILES): CCc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: QXVWBJROURLRIW-HSZRJFAPSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 409.51, ALogP 4.02, HBA 6, HBD 2, PSA 74.17, QED 0.66
Compound (SMILES): C[C@](O)(CNC(=O)c1nc(C(F)(F)F)c(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: DOVVSHMLCFFGGB-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.21, ALogP 2.74, HBA 4, HBD 3, PSA 88.24, QED 0.68
Compound (SMILES): CCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: PFGPMEOWAJKLPV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD expressed in African green monkey COS-1 cells assessed as dissociated constant incubated for 2 hrs by tryptophan fluorescence quenching assay
Measurement: Kd = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 502.58, ALogP 7.66, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2
InChIKey: BDUVGZUKNGPFEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)OC)(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MTEMKPAGWXHZCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 617.7, ALogP 2.93, HBA 10, HBD 2, PSA 162.22, QED 0.19
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]c1
InChIKey: KFYSNBJEMOGYLQ-UQCSYHANSA-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 = 40.38 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: LSSMPHUUCLUMFT-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 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 536.64, ALogP 3.93, HBA 10, HBD 2, PSA 119.74, QED 0.26
Compound (SMILES): Cl.O=C(CCc1cc[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJANPWCQZDVEBL-NCFDXLCNSA-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 = 67.47 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: MKFPSGVBCBXTGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 355.42, ALogP 2.77, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)ncc2C2CC2)cc1
InChIKey: YEEWXIVVPABJAB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.62, ALogP 3.98, HBA 7, HBD 4, PSA 142.34, QED 0.36
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: WMGRXWQMDYXLFY-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 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 635.09, ALogP 5.56, HBA 3, HBD 1, PSA 103.72, QED 0.23
Compound (SMILES): Cc1nc(NCc2ncccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MGEGGAFJSKMJJD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.37, ALogP 3.06, HBA 6, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2cn(CC(=O)O)c3ccccc23)cc1Cl
InChIKey: BZOCUYKWYVYJRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 > 19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 402.83, ALogP 3.58, HBA 5, HBD 2, PSA 89.79, QED 0.63
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)n(CC5CC5)ccc4c3)ncc2C(F)(F)F)CC1
InChIKey: OBZSRMYVQKOCFK-CALCHBBNSA-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 = 3886.5 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.52, ALogP 4.65, HBA 7, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): CCOc1cc2cn(Cc3nn(CC(=O)O)c(=O)c4ccccc34)nc2cc1Cl
InChIKey: KYOMWVNVTYMNQQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.83, ALogP 2.93, HBA 7, HBD 1, PSA 99.24, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/C(F)(F)F)CC3)c3ncnc(N)c23)c1
InChIKey: YISJWEXLNFHRNW-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 547.58, ALogP 3.53, HBA 9, HBD 1, PSA 111.63, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: GMMXBVCRHOZFEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.48, ALogP 3.2, HBA 10, HBD 3, PSA 155.18, QED 0.33
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(C#N)c2)n1
InChIKey: VJPHWQIOSDEUON-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 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.35, ALogP 3.6, HBA 5, HBD 1, PSA 85.39, QED 0.8
Compound (SMILES): COC(=O)/C=C/c1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: OCCHSWRJEGGMLV-AATRIKPKSA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.53, ALogP 5.01, HBA 7, HBD 1, PSA 94.07, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1
InChIKey: NGAFLUZXUYXFBC-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 = 8743 nM (pChEMBL 5.059999942779541)
Descriptors: MW 594.52, ALogP 5.45, HBA 8, HBD 2, PSA 138.83, QED 0.16
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2cccc(C(=O)O)c2)nc1C
InChIKey: ORAYKQHOKFKGQM-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 = 19364.5 nM (pChEMBL 4.710000038146973)
Descriptors: MW 300.32, ALogP 2.74, HBA 4, HBD 3, PSA 104.21, QED 0.81
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cccc(Cl)c1C#N
InChIKey: PQUMAGWYIIMCIQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 8811 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.83, ALogP 2.97, HBA 6, HBD 2, PSA 113.38, QED 0.56
Compound (SMILES): Cl.Cl.NC1=N[C@@]2(c3cccs3)CN(c3ncccn3)C[C@H]2CS1
InChIKey: LSGLQMSNAUWSBD-UROSVOJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 317.44, ALogP 1.93, HBA 7, HBD 1, PSA 67.4, QED 0.92
Compound (SMILES): COc1cc(-c2ccc(O)cc2)cc2cnc(N)nc12
InChIKey: XMZXPVWZSUCWOA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.29, ALogP 2.59, HBA 5, HBD 2, PSA 81.26, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: OEIXJPAIZADICN-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human LCC6MDR cells assessed as reversal fold by measuring reduction in paclitaxel by measuring paclitaxel IC50 at 1 uM after 5 days by Cell Titer-Glo luminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIKey: OWZSSTHDQSTULI-QFIPXVFZSA-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 338.5, ALogP 5.08, HBA 3, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: OJSWNBSTDSTLPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.47, ALogP 2.99, HBA 10, HBD 4, PSA 162.28, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1
InChIKey: SZQFSZMJTLCNNM-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 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.36, ALogP 3.28, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): CC1(C)CN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S(=O)(=O)N1
InChIKey: VYMHXRQVMRBRMZ-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 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 485.6, ALogP 2.57, HBA 9, HBD 3, PSA 124.75, QED 0.38
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTELDULEAOXXCR-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 = 839.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.41, ALogP 1.04, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): C=CCC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: XAQHZUWFFBGXRB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 5.03, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RVBOVQZYZBAOSV-LSEJGAGWSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to biotinylated recombinant SARS-COV2 S-RBD by SPR analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 3589.2
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: NLYAPVAELRSSDV-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 = 96.49 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.56, ALogP 2.83, HBA 10, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VJWNPRMPVLCACK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 998.42, ALogP 9.48, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: ZEIIEAHVFXVYNQ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 588.8, ALogP 6.45, HBA 6, HBD 1, PSA 79.26, QED 0.15
Compound (SMILES): Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc1c[nH]cn1
InChIKey: IOYFYUOBKSQTFF-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 458.36, ALogP 3.19, HBA 7, HBD 3, PSA 90.99, QED 0.48
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: LZYWVOKHWFMDJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl I (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 308.39, ALogP 3.08, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: HRXQGTQIQVBOLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 422.49, ALogP 2.52, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12
InChIKey: XSSVQBRBIVEDFV-BOZXGXCHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 50 mins by microplate reader analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.46, ALogP 3.58, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QKWNZGZXTOQLON-WPUDHWPRSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 659.77, ALogP -1.23, HBA 10, HBD 9, PSA 257.59, QED 0.06
Compound (SMILES): COc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: JREJWPGPNAQDPQ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 556.63, ALogP 5.47, HBA 9, HBD 4, PSA 144.32, QED 0.24
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: YBIAPQMODPOASP-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 455.36, ALogP 3.36, HBA 7, HBD 1, PSA 95.58, QED 0.55
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
InChIKey: FHQQDTPXSJNQCO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.42, ALogP 2.63, HBA 6, HBD 2, PSA 113.38, QED 0.58
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(Cc4ccccc4)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: YIGVZXFIAKXNEU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Inhibition of MYST2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.65, ALogP 5.97, HBA 6, HBD 1, PSA 88.84, QED 0.25
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCSCC1)c1cccc(C(F)(F)F)n1
InChIKey: VORGVVJIDSUOPP-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.64, ALogP 4.93, HBA 5, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(CC[C@H](NC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)c3C2=O)C1=O
InChIKey: FXQOKIZZBUCTAM-UJGAEZNTSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to DNA-tagged AKT3 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1058.63
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 704.13 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O
InChIKey: MLGJXSULEWHHOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 3089.9 nM (pChEMBL 5.510000228881836)
Descriptors: MW 493.48, ALogP 4.35, HBA 7, HBD 1, PSA 95.58, QED 0.48
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: DGLIXDWRFHOIHI-XUTHUYCTSA-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 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 873.85, ALogP 5.56, HBA 7, HBD 4, PSA 165.38, QED 0.14
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: NLUQVZVYDAYLMT-GCQDIAHQSA-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 503.33, ALogP 3.04, HBA 9, HBD 3, PSA 120.34, QED 0.38
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCNS3(=O)=O)n2)c1
InChIKey: HMYRHTUJSGBXRF-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 = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.6, ALogP 2.48, HBA 9, HBD 2, PSA 113.75, QED 0.41
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)ncnc3c2F)c2ccccc2c1
InChIKey: BSIRLWLPTUFZHK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 12839 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.45, ALogP 3.63, HBA 6, HBD 2, PSA 74.17, QED 0.53
Compound (SMILES): CCc1cc(N2CCNCC2)c2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: GUYBMXXSCOQLGY-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 560.67, ALogP 3.9, HBA 11, HBD 2, PSA 124.83, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)c3)[nH]c12
InChIKey: APTMEHXNVBAXJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced phosphorylation of EGFR T790M/L858R double mutant in human NCI-H1975 cells preincubated for 120 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.62, HBA 5, HBD 3, PSA 99.35, QED 0.51
Compound (SMILES): COC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SPSDMYXFAZBFQK-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 350.33, ALogP 2.19, HBA 7, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): CCc1cc(N)c2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: FCQXVNRWUPEOEJ-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 445.91, ALogP 4.32, HBA 8, HBD 2, PSA 117.76, QED 0.41