lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-TUFLPTIASA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human Y5 receptor expressed in human HEC1B cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc12
InChIKey: LARWIZLZQUNUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in anti-CD3/CD28 beads-stimulated human Jurkat cells assessed as reduction in Plcgamma1 phosphorylation incubated for 2 hrs followed by stimulation with anti-CD3/CD28 beads by Western blot analysis
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 502.58, ALogP 5.37, HBA 4, HBD 4, PSA 111.48, QED 0.16
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: HKTUSCZNSARQMH-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to 6His-FLAG-Tev-BRDT (1 to 397 residues) BD2 domain Y309A or Y66A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: YMIUSSGKICXXJY-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Use-dependent inhibition of mouse Nav1.7 expressed in HEK293 cells at 25 pulse 10 Hz frequency at -120 mV holding potential by manual patch clamp assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.52, ALogP 4.77, HBA 6, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1
InChIKey: IPTNWUSXZLVWFT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB F161S mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.26, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MHIVVIRGAGOSGU-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of human PTP1B assessed as inhibition constant using varying level of pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.27, ALogP 3.19, HBA 4, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccccn12
InChIKey: SPMHWCSUNSWHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.54, ALogP 3.31, HBA 7, HBD 0, PSA 45.78, QED 0.46
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-GVDBMIGSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human PC3 cell-free extracts incubated for 48 hrs by TRAP assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: AIKGYQDFIJRQIY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPHB2 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 507.99, ALogP 4.58, HBA 6, HBD 2, PSA 91.21, QED 0.35
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2Cl)on1
InChIKey: DRITZQUGSDWNJE-NYDSKATKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of DAMGO-induced increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.06, ALogP 2.28, HBA 7, HBD 3, PSA 133.64, QED 0.41
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD3 BD2 (1 to 435 residues)/BD1 Y73A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: YZPKZNFXWGTUGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 555.07, ALogP 7.3, HBA 5, HBD 2, PSA 91.58, QED 0.2
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(CO)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: HFHFKADRFFQQFW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase S365A mutant in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 659.67, ALogP 4.49, HBA 9, HBD 2, PSA 147.63, QED 0.24
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DAPGTEFWLXXRFD-UNMCSNQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human MOR measured after 120 mins by scintillation counting analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RUWAAQBZQPNTKA-RSGBUPOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 883.03, ALogP -4.07, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
InChIKey: UDPRRAHKJSDBSV-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: HKTUSCZNSARQMH-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to 6His-FLAG-Tev-BRDT (1 to 397 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): Clc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: SSFFXSKRQXVLOJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.81, ALogP 3.63, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NS(C)(=O)=O)C3)ncnn12
InChIKey: VPNOQXRNDYKNJZ-INIZCTEOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.54, ALogP 2.65, HBA 9, HBD 1, PSA 110.31, QED 0.43
Compound (SMILES): CCC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N
InChIKey: KTYWQJFYNDDTGG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.17, ALogP 3.8, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): c1cc(-c2cnco2)nc(-c2cnc(-c3cccc(-c4cccc(-c5ncc(-c6cccc(-c7cnco7)n6)o5)n4)n3)o2)c1
InChIKey: LMVRDHUJKDYIMS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by ATP competition assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 578.55, ALogP 6.89, HBA 12, HBD 0, PSA 155.68, QED 0.19
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(O)c(O)c1O
InChIKey: WENRLGCJQNYXDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.14, ALogP 3.54, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: XSUQLXXEMXFUDK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 472.98, ALogP 4.28, HBA 6, HBD 0, PSA 66.63, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCC(CCNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
InChIKey: ITOHYYQDWVLDKH-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.73, ALogP 6.73, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1
InChIKey: KVMSQQLHNQVVRI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 642.62, ALogP 6.65, HBA 6, HBD 0, PSA 85.8, QED 0.28
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(F)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: MQPIRZBHRRAPSK-MRXNPFEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 642.62, ALogP 6.51, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): COc1ccc(-c2ccccc2OCc2ccccn2)cc1
InChIKey: SBJCVQPKDVHASB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 291.35, ALogP 4.34, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XSGYAONDLYPQGB-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 4272.74
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC
InChIKey: RQWAVXCMYYULFN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 461.59, ALogP 1.3, HBA 9, HBD 2, PSA 100.05, QED 0.4
Compound (SMILES): CC(C)(C)Nc1nc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: GSAWFHLLQMRJAD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.41, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: RFUIXFLGBSHBCN-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.48, ALogP 2.51, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(OCc2ccccc2)CC1
InChIKey: BAUDFDYXKAZDMX-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 2.79, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): COc1cccc(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1
InChIKey: PBVPHWLEVCHIRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 2.62, HBA 7, HBD 3, PSA 119.23, QED 0.61
Compound (SMILES): Cc1cccc(S(=O)(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)c1
InChIKey: ONQULHWPVWQCNN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.5, ALogP 2.56, HBA 5, HBD 1, PSA 82.19, QED 0.73
Compound (SMILES): O=C1C(=O)N(CCCCCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: XAMVOBRYUJCXJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.47, ALogP 3.79, HBA 4, HBD 0, PSA 74.76, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: JRHBUWGROINRFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.99, ALogP 4.92, HBA 7, HBD 1, PSA 70.32, QED 0.45
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c2ccccc12
InChIKey: QYGSSBGCBQNYDV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.38, ALogP 3.62, HBA 6, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(F)c(Cl)c2)coc2c(O)c(O)ccc12
InChIKey: CFBPPOTVUDFQNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.68, ALogP 3.66, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1
InChIKey: OLTUXGPOGDTUHV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.45, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1csc(C)n1)CC2
InChIKey: GOYSVNBOULKKMK-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.54, ALogP 2.38, HBA 8, HBD 3, PSA 117.26, QED 0.62
Compound (SMILES): Cc1noc([C@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)n1
InChIKey: JCVYBRGXSGWTHV-JTQLQIEISA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.36, ALogP 1.28, HBA 7, HBD 0, PSA 94.76, QED 0.83
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: KMHNZVWSMBCPMT-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.57, ALogP 5.81, HBA 6, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): CCCN1C(=N)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O
InChIKey: RLGCWSQBPDYQFO-WCCBULMPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 556.6, ALogP 2.07, HBA 8, HBD 4, PSA 166.72, QED 0.33
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)cc1
InChIKey: UGFTVZGGGIPQOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.43, ALogP 4.01, HBA 5, HBD 1, PSA 60.69, QED 0.69
Compound (SMILES): CCOc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1
InChIKey: KSWVXKZFHXBBOK-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.53, ALogP 4.3, HBA 5, HBD 1, PSA 71.77, QED 0.41
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: STWMZHHKHUOUQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.58, ALogP 2.68, HBA 8, HBD 1, PSA 65.99, QED 0.75
Compound (SMILES): COc1cc(C)cc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)c1
InChIKey: BOBQZWKOBBWGCV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): O=C(NC1CCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: IUDVCGMCLFLARO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 493.57, ALogP 3.51, HBA 6, HBD 2, PSA 105.98, QED 0.35
Compound (SMILES): N#CN[C@H]1CCOc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: XUOPPKZGCWSZIU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 291.31, ALogP 2.52, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1
InChIKey: JSHYFCYPEAAONQ-QGZVFWFLSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 467.46, ALogP 4.23, HBA 6, HBD 1, PSA 92.59, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIKey: XTTNQXBGYDONLH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 578.51, ALogP 6.79, HBA 4, HBD 1, PSA 70.08, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CC(Cc1ccc(O)cc1)NC(=O)CC(CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YRZRZEZYQLLXHK-PCOIMXLVSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 95.59 nM (pChEMBL 7.019999980926514)
Descriptors: MW 3613.19
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4ccncc4)CC3)n2c1
InChIKey: QSFNIHYCIRCZGP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 533.04, ALogP 5.55, HBA 6, HBD 0, PSA 77.53, QED 0.3
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(Cl)cc2)C1=O
InChIKey: NJGNLISLZUTSFV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 483.01, ALogP 6.29, HBA 6, HBD 2, PSA 113.41, QED 0.28
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1
InChIKey: HBPFZAUESZSEJC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 4.51, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIKey: OFURXAJPIQXPGG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.6, ALogP 2.94, HBA 7, HBD 1, PSA 93.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CNC(=O)C4CCCO4)CC3)cc1)CCO2
InChIKey: RHHGKPDRNLOTNN-IWZNKUOBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.55, ALogP 2.67, HBA 7, HBD 2, PSA 119.67, QED 0.7
Compound (SMILES): O=C(O)c1ccnc(-n2ccc(Cc3ccccc3)n2)c1
InChIKey: UEFZTBOXYTUEQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 2.56, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC(C)/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: QNWTZLQFXARIBU-WUKNDPDISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 271.32, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): CCN(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: VGBGXCYCEWBKNY-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.43, ALogP 2.72, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc3ccccc3c2)n1
InChIKey: XRQIAALWJHJSBJ-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 44510 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.3, ALogP 3.34, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1
InChIKey: UUDMXDXHNXMSOT-RYUDHWBXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 442.4, ALogP 0.42, HBA 6, HBD 5, PSA 186.23, QED 0.29
Compound (SMILES): c1cc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)nc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)c1
InChIKey: FZMULGSCSMOHRS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by ATP competition assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 501.46, ALogP 5.83, HBA 11, HBD 0, PSA 142.79, QED 0.27
Compound (SMILES): Cc1nc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)c[nH]1
InChIKey: WXUIXALGZVQUGH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 399.4, ALogP 3.77, HBA 6, HBD 3, PSA 91.41, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1
InChIKey: CEULGBOLQRVNEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human FLAG-tagged HDAC1 expressed in HEK293T cells using acetylated lysine side chain as substrate after 1 hr by colorimetric detection based assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 660.67, ALogP 3.25, HBA 12, HBD 3, PSA 211.91, QED 0.09
Compound (SMILES): O=C1c2ncccc2C(=O)c2[nH]c(-c3cscn3)nc21
InChIKey: VBFBVZVXIYLUJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 282.28, ALogP 1.7, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CCC(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIKey: IUNGMCZDZCURDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.52, ALogP 4.12, HBA 5, HBD 1, PSA 91.02, QED 0.68
Compound (SMILES): COc1cccc(-c2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)c1
InChIKey: SICIBEVTTATEAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.33
Compound (SMILES): O=C1C(O)=C(c2cccc(F)c2)C(=O)c2ccccc21
InChIKey: HUHLIAHKSFAYJO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 33490 nM (pChEMBL 4.46999979019165)
Descriptors: MW 268.24, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): C[C@](O)(C#Cc1ccc2ncc(-c3nc(N)ncc3Cl)n2c1)c1nccs1
InChIKey: JWTLNYGTANMSGG-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) by HTRF method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 396.86, ALogP 2.74, HBA 8, HBD 2, PSA 102.22, QED 0.5
Compound (SMILES): Cc1nc(C)c(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIKey: NMGNSNUSOVFCDS-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 434.54, ALogP 1.65, HBA 8, HBD 1, PSA 103.06, QED 0.66
Compound (SMILES): Nc1nc2oc3ccc(C4=CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: BVONOGZFUWUGHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 372.33, ALogP 3.82, HBA 5, HBD 2, PSA 106.42, QED 0.66
Compound (SMILES): CC(C)CC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: RAQWQNOQURLRFU-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 327.43, ALogP 2.43, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): c1ccc2c(c1)CC(Cn1cnc(-c3cc(-c4nn[nH]n4)ccn3)c1)C2
InChIKey: AEINLPGZMRICQO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.39, ALogP 2.54, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1ccco1
InChIKey: LOPZNRYYZRBRQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.4, ALogP 3.78, HBA 4, HBD 1, PSA 70.75, QED 0.79
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-n3cc(Cl)cn3)n2)CC1
InChIKey: QSWMJNNVEMLNDB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.87, ALogP 4.69, HBA 7, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN(C)Cc1nc2c(N)nc3cc(-c4cc[nH]n4)ccc3c2[nH]1
InChIKey: XLPKRTFRNZBWEF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.39, ALogP 2.54, HBA 5, HBD 3, PSA 99.51, QED 0.54
Compound (SMILES): CC1CN(Cc2c(-c3ccccc3)nc3ccccn23)CC(C)O1
InChIKey: JBHOFYDBNXGZBK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.61, HBA 4, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: CVNXUNVHFJANHX-HXUWFJFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.44, ALogP 4.83, HBA 5, HBD 2, PSA 94.67, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cc4ccccc4s3)cc2)[C@H]1NC(C)=O
InChIKey: DSRHDFMYUHIMKS-BXTSTYNKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 4814.67 nM (pChEMBL 5.320000171661377)
Descriptors: MW 506.67, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(-n2[se]c3ccccc3c2=O)cc1)NO
InChIKey: YCMQBAQYGIOAGF-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.24
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: UEPPBJWMOQEIAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 633.66, ALogP 3.92, HBA 9, HBD 3, PSA 139.19, QED 0.17
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(OC)c(OC)c2)c2nc(-c3ccco3)nn12
InChIKey: CJWPDQKJIQQPSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.42, ALogP 2.37, HBA 9, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc2cc[nH]c2c1
InChIKey: YSKDANZJZJAOHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 318.34, ALogP 3.33, HBA 4, HBD 2, PSA 83.8, QED 0.61
Compound (SMILES): CCOc1ccccc1-c1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: VVTMPNJSCJTCMY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 341.31, ALogP 3.24, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: IHHRRXJIAPKDJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.6, ALogP 3.92, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)cc1Cl
InChIKey: QOGLFESXILBSFS-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.91, ALogP 4.05, HBA 4, HBD 2, PSA 77.15, QED 0.68