lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: CYEFIXIKLVTECL-ODLFYWEKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.39, ALogP 4.57, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: NTOKJZKVBWGDBU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant wild type STING CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.73, ALogP 2.68, HBA 6, HBD 2, PSA 117.96, QED 0.72
Compound (SMILES): CCOC(=O)COC(=O)Nc1ccccc1OC(F)(F)F
InChIKey: JJQAJXDMEVJIKI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.22, ALogP 2.7, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TXFLUMOXIAMRMP-ZFWWWQNUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 438.41, ALogP 1.49, HBA 5, HBD 2, PSA 125.52, QED 0.67
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MIQBZIHTIZXTRS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 494.54, ALogP 5.63, HBA 5, HBD 1, PSA 67.87, QED 0.37
Compound (SMILES): Cc1cccc2[nH]cc(C3=CCCNC3)c12
InChIKey: UIZDBLDTIJHWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: DRVMEECPEQTYLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.35, ALogP 5.76, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CC(C)Cc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: IXXSIYQAELSUOO-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.7, ALogP 4.14, HBA 8, HBD 3, PSA 117.65, QED 0.42
Compound (SMILES): Cn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: FDMGAADQKLIBRB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00266
Assay: Inhibition of human MAT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.43, ALogP 4.91, HBA 8, HBD 1, PSA 86.86, QED 0.32
Compound (SMILES): Cc1nc2ccc(N(C)C(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIKey: HANKSZYISFNIGD-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 549.53, ALogP 1.97, HBA 10, HBD 3, PSA 133.83, QED 0.32
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCN3CCN(C)CC3)c2)o1
InChIKey: PUMPILBBQGAQTK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 3.25, HBA 6, HBD 2, PSA 101.04, QED 0.55
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: ULHROYIQYNMMKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): CCn1cc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: YZLBNAZPNPUENU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.48, ALogP 1.9, HBA 7, HBD 0, PSA 76.63, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c1sc1nncn12
InChIKey: VIBQQSCMGFVXHL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.27, ALogP 1.96, HBA 6, HBD 0, PSA 48.65, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: MIRUXNAUNULTKO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 5.53, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)OCc1ccccc1-c1ccccc1
InChIKey: GHESXCRLIHOYHO-ORYMTKCHSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 522.6, ALogP 6.31, HBA 5, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): O=C1CCC(C(=O)NCC2CCCCCCC2)c2cccnc21
InChIKey: XFNOSONAVDISET-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 3.62, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): C[C@@H]1NC(=O)c2cc(NC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KNBTXPIMNKGZFB-ZTLMDPNHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1324.47
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4[C@H]3CC[C@@H](O)CC3)c[nH]c12
InChIKey: ZSIRAWAQTMHYAU-QLODZENZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): Cc1ccccc1Oc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XUBTXJSUJAYPNS-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: GWIFNRNAHQHJOF-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccc4ccccc4c3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: QXIGHSDDZCXCHH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.54, ALogP 4.66, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2CC1COC1
InChIKey: DYETZZRDJHRRPW-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 420.88, ALogP 1.51, HBA 9, HBD 1, PSA 99.21, QED 0.53
Compound (SMILES): CNc1cc(-c2ccc(=O)n(C)c2)nc(NCc2ccc(OC(F)(F)F)cc2)n1
InChIKey: DZTQKRWVLBDHSR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4BD2 (333 to 460 residues) expressed in Escherichia coli BL23 (DE3) by fluorescence polarization analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.38, ALogP 3.39, HBA 7, HBD 2, PSA 81.07, QED 0.65
Compound (SMILES): CCCCN(CCCc1ccccc1)Cc1ccc2ccccc2c1
InChIKey: NAKYNKMYONGAHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.5, ALogP 6.07, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@]1(c2ccc(OC(F)(F)F)cc2)C[C@@H](F)C1
InChIKey: ZGOXWKPHAZJZFU-ODEMNLNRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 469.44, ALogP 1.94, HBA 4, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: SFKYBUJWDFLZLO-YMLTXDRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 3378.92
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4(O)CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UTFXTWOXDJLLLY-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.51, ALogP -1.74, HBA 12, HBD 6, PSA 185.6, QED 0.25
Compound (SMILES): CC(C)C[C@H](COCc1ccc(F)cc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: LASLZTNNTZVYMJ-ZRRZKUONSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.48, HBA 6, HBD 2, PSA 75.61, QED 0.49
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2c(C(F)(F)F)cccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: RSHVQUDCXGLFOY-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 491.78, ALogP 4.38, HBA 6, HBD 2, PSA 103.83, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: RIAHZTNAMGZBOB-XDJHFCHBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 365.47, ALogP 4.33, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): Cn1ncc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN)nc21
InChIKey: GSRRPTKAOUKNCZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 365.36, ALogP 2.36, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIKey: XMQKWTWPIMYWMG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.55, ALogP 5.79, HBA 4, HBD 2, PSA 87.32, QED 0.42
Compound (SMILES): C=C1CC/C=C(\C)CC[C@@H]2C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIKey: DCZJIZRGTZFSQY-PFOMZQQNSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of FLAG-tagged mouse TRPM7 transfected in HEK293 cells assessed as inhibition of channel-mediated Mn2+ influx incubated for ~15 mins and measured for 90 secs by Fura-2-dye based fluorescence analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.57, ALogP 4.93, HBA 7, HBD 0, PSA 88.13, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: ILLCRYUBFFYODW-IMSYTBADSA-N
Target: Tyrosine-protein kinase transmembrane receptor ROR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01974
Assay: Binding affinity to full length human His-tagged ROR2 (943 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1670.96
Compound (SMILES): CN1CCC(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: QWUFPKCHLDECDK-QVSURHGTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.54, ALogP -0.09, HBA 10, HBD 4, PSA 147.35, QED 0.43
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccnc(F)c3)cc2o1
InChIKey: QOIWOTNCYQAZFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.2
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CNC3CCCC3)CC4)nc2N1C1CCCC1
InChIKey: FPKFEJQELSGORT-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 547.7, ALogP 4.15, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3cc(Br)ccc32)N1
InChIKey: MISOEBQUFLOPOI-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 assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 416.27, ALogP 4.63, HBA 6, HBD 1, PSA 69.29, QED 0.63
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)[C@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)CC1
InChIKey: WAILKVZLYWOKPO-NRFANRHFSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(-c5ccc(CN6CCN(C)CC6)nn5)cc4)C3)c(C)n2n1
InChIKey: WMYNCRIFLBESEU-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.65, ALogP 2.91, HBA 10, HBD 0, PSA 87.81, QED 0.39
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
InChIKey: NQORHAZIBRHEIZ-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 595.59, ALogP 4.52, HBA 11, HBD 1, PSA 142.24, QED 0.26
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(F)cn2)nc(S(C)(=O)=O)c1
InChIKey: KEIGGTSBOIAQRO-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human NK92 cells assessed as IL-12 induced STAT4 phosphorylation
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.45, ALogP 2.79, HBA 8, HBD 2, PSA 123.17, QED 0.61
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccc(C#CC(C)(C)O)cc21
InChIKey: SQBZJKIINNRUFC-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Biochemical Assay: ADP-Glo (Promega, Madison, Wis., USA) reagents were thawed at ambient temperature. Kinase Detection Reagent was prepared by mixing kinase detection buffer with the lyophilized kinase detection substrate.A 500 ml stock volume of 5× Reaction Kinase Buffer was made by mixing 1000 μl of 1M MgCl2, 500 μl of 1M Tris-HCL pH7.4, 0.5 mg/ml (25 mg) of BSA, and 3475 μl of distilled H2O. A 3 ml 2× working stock volume of Reaction Kinase Buffer was made containing a final concentration of 100 μM DTT and 4 mM MnCl2.Components of RIPK1 enzyme (Rigel Pharmaceuticals, South San Francisco, Calif., USA) were thawed on ice. Diluted RIPK1 was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer) to 31 ng/well. A 166 μM working stock ATP assay solution was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer).Compounds were serially diluted in DMSO from 250 uM in 4-fold dilutions then diluted 1:5 in 2× Reaction Buffer in a 96 well plate. 1.0 ul of diluted compound was added to a 384 well plate in duplicate. 2 μl of diluted Active RIPK1 was added to 384 well plate (do not add to column1) add 2× rxn buffer to column 1. AKT (Anaspec, Fremont, Calif., USA) at 150 nM was combined with ATP working stock at equal volume and 2 ul/well were added to the 384 well plate. The final reaction volume was 5.0 μl.
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.51, ALogP 1.67, HBA 6, HBD 3, PSA 120.44, QED 0.51
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)c(F)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: CBGRYFDROXGQGJ-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 445.46, ALogP 2.7, HBA 7, HBD 2, PSA 116.76, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: YQHUBFALFNTCIB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 415.37, ALogP 3.82, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: DTWPCFBDLCUWSV-OKEDDIKYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 818.27, ALogP 1.51, HBA 9, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCS2(=O)=O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: OINUMUZFCZVWJP-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 667.83, ALogP 1.73, HBA 8, HBD 3, PSA 146.38, QED 0.42
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)C
InChIKey: DCHAEDURAZJASA-ZDWRTJATSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 1.91, HBA 7, HBD 2, PSA 92.68, QED 0.64
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3CCNC3)C2)cn(C)c1=O
InChIKey: FALGDHNMDWIYSI-MOPGFXCFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.56, ALogP 2.56, HBA 6, HBD 1, PSA 72.16, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)CC4(CNC4)C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DGPFGSVDZKOIFG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.52, ALogP 6.46, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: NFLLISGWDUXVNJ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 493.05, ALogP 4.43, HBA 5, HBD 2, PSA 72.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NIQIGNHEHFIPGG-IIRVCBMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.4, ALogP -1.77, HBA 8, HBD 5, PSA 150.31, QED 0.43
Compound (SMILES): Cc1c[nH]c2c1c(C(=O)O)nc1cc(Cl)ccc12
InChIKey: CRZBDDRJPBFILI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of His-tagged recombinant human KMO using diclofenac as substrate
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 260.68, ALogP 3.38, HBA 2, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cncc(C3OCCCO3)c2)cc1F
InChIKey: UPPHINBJQBBMJP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 284.29, ALogP 3.19, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CCC4)cc2)[C@H]1NC(C)=O
InChIKey: CRUIWIIBAPWUMU-ZGIBFIJWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.64, ALogP 4.79, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(F)ccn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: HHDNMOUNRJAVND-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 465.42, ALogP 2.86, HBA 10, HBD 3, PSA 139.73, QED 0.37
Compound (SMILES): Nc1nc(NCCn2cccn2)c2ccc(-c3cc[nH]n3)nc2n1
InChIKey: BSNOOYRDTRCXHC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.35, ALogP 1.31, HBA 8, HBD 3, PSA 123.22, QED 0.51
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4ccc(N5CCOCC5)cc4)cc23)c1
InChIKey: JUMGVWWVYFEXQP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.5, ALogP 4.08, HBA 6, HBD 2, PSA 75.3, QED 0.49
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(C)(=O)=O)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: DBLOYGUFOXFDFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.47, ALogP 3.15, HBA 6, HBD 2, PSA 105.56, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: GYIVMMFIJVQALA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 290.33, ALogP 3.9, HBA 4, HBD 1, PSA 67.6, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: JRNLVIFRGFRMNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): O=C(NC1CCCC1)c1cn(-c2cccc(O)c2)cn1
InChIKey: AQKIQKNFSLFVDF-UHFFFAOYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of MLLT3 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.32, ALogP 2.25, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LAVRUVDPCZSCMP-CHMFDZHESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 1 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2505.87
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: YVUGRSDTNXBWNT-FQEVSTJZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 309.74 nM (pChEMBL 6.510000228881836)
Descriptors: MW 582.13, ALogP 4.24, HBA 7, HBD 5, PSA 131.51, QED 0.16
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Cl)cc1
InChIKey: KVCGNMHODMTNTP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.05, ALogP 3.21, HBA 9, HBD 4, PSA 158.19, QED 0.19
Compound (SMILES): CCCCN(C)c1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: LYVNQENYMIHICX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.59, ALogP 2.97, HBA 9, HBD 2, PSA 103.35, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: AYZVUGQJVYMELX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 590.09, ALogP 3.72, HBA 10, HBD 4, PSA 142.15, QED 0.2
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: FAEVBGYUIAIMGN-KLSJZZFUSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.55, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)SCCOP1(=O)OC[C@@H]2C[C@@H](OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]3C[C@@H](O1)[C@H](n1cnc4ncnc(N)c41)O3)[C@H](n1cnc3ncnc(N)c31)O2
InChIKey: FWMHECVBNXHNKA-RHRSSBKZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 4 hrs in presence of lipofectamine 2000 by QUANTI-Luc assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 914.9, ALogP 5.08, HBA 24, HBD 2, PSA 281.36, QED 0.15
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: IIJQJWNGBILZCU-UHFFFAOYSA-N
Target: Tricarboxylate transport protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P53007
Assay: Binding affinity to human SLC25A1 assessed as inhibition constant
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 356.74, ALogP 2.75, HBA 5, HBD 2, PSA 126.61, QED 0.63
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: QOHMJUIJGNZKHC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 486.42, ALogP 5.58, HBA 7, HBD 4, PSA 94.99, QED 0.32
Compound (SMILES): COC(=O)CCCCc1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIKey: YQWOFWZSIWGGHQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.56, ALogP 5.46, HBA 5, HBD 1, PSA 71.11, QED 0.28
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCC6)c5)cc24)CCCCC3)C1
InChIKey: YFRZXOHLZPTPDL-FTBISJDPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 469.63, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.51
Compound (SMILES): C1=CC(c2nc(-c3cccnc3)no2)CC1
InChIKey: WFXUBESVLSWJQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 213.24, ALogP 2.57, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CCCC3)nc21
InChIKey: OTMOCSYKUNYQGO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 406.42, ALogP 3.2, HBA 8, HBD 3, PSA 106.57, QED 0.6
Compound (SMILES): COC(=O)NCC[C@@H]1Cc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)cc2=O)CCC[C@@H](C)C(=O)N1
InChIKey: QFDLZRZHPVGTMG-VGTADKHUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to PKal (unknown origin) assessed as inhibition constant
Measurement: Ki = 1794 nM (pChEMBL 5.75)
Descriptors: MW 671.12, ALogP 5.95, HBA 8, HBD 2, PSA 120.14, QED 0.26
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOCC(F)F)cc4)oc3n(Cc3c(F)cccc3F)c2=O)cc1
InChIKey: BBLASKBGGDQHQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 655.61, ALogP 5.13, HBA 9, HBD 2, PSA 119.97, QED 0.15
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccncn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CIBYAIJUOIICFR-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIKey: XHXFZZNHDVTMLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(E255K) kinase domain
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1cccc2c1CCC2
InChIKey: XMVULBOQAFDMOV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 281.35, ALogP 3.51, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1C#CCO
InChIKey: AFCYMBUDPUSDIK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD2 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.4, ALogP 3.28, HBA 5, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): CNc1ncc2cc(-c3cc(Cl)ccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: LWHNEYJBIRCBSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.29, ALogP 3.55, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)c3ccccc3)cc1)n2CCC(C)C
InChIKey: JIVUGVGICZGKIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.68, ALogP 6.79, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cccnc2)nn1
InChIKey: XVSWTKVMBWTRFL-UHFFFAOYSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: IL-1 Secretion Assa: Monocytic THP-1 cells (ATCC: TIB-202) were maintained according to providers' instructions in RPMI media (RPMI/Hepes+10% fetal bovine serum+Sodium Pyruvate+0.05 mM Beta-mercaptoethanol (1000× stock)+Pen-Strep). Cells were differentiated in bulk with 0.5 μM phorbol 12-myristate 13-acetate (PMA; Sigma #P8139) for 3 hours, media was exchanged, and cells were plated at 50,000 cells per well in a 384-well flat-bottom cell culture plates (Greiner, #781986), and allowed to differentiate overnight. Compound in a 1:3.16 serial dilution series in DMSO was added 1:100 to the cells and incubated for 1 hour. The NLRP3 inflammasome was activated with the addition of 15 μM (final concentration) Nigericin (Enzo Life Sciences, #BML-CA421-0005), and cells were incubated for 3 hours. 10 μL supernatant was removed, and IL-1p levels were monitored using an HTRF assay (CisBio, #621L1PEC) according to manufacturers' instructions. Viability and pyroptosis was monitored with the addition of PrestoBlue cell viability reagent (Life Technologies, #A13261) directly to the cell culture plate.
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.31, ALogP 4.32, HBA 5, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: FEQCTNZHNLEUIO-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 = 418.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.59, ALogP 2.31, HBA 10, HBD 4, PSA 132.37, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCNC[C@H](O)COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: KFSIEBDSBBTMDU-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.62, ALogP 2.53, HBA 8, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NC(=O)c1cc2c(ccn2C)cc1Cl
InChIKey: YLMVVXSCNHLBJI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.31, ALogP 4.68, HBA 4, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)cc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1.Cl
InChIKey: RWLKQVQEQPNLEX-HWFYOASNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.55, ALogP 6.1, HBA 4, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@@H](C)[C@@H](C)C(=O)O1
InChIKey: XPUHRVWZXYYOML-PJZIFHIWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.66, ALogP 2.23, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: YWUJXZMRSZVDMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 331.37, ALogP 2.53, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(C4CCN(C[C@H]5CC[C@H](CF)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: FQOGCQOHQUAPKD-OJLBVGFSSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.57, ALogP 3.4, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): c1coc(CNc2ncc(-c3cccc4cc[nH]c34)c3nncn23)c1
InChIKey: QIEWQHLMHMLRBF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by Biolayer interferometry assay
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 330.35, ALogP 3.48, HBA 6, HBD 2, PSA 84.04, QED 0.53