lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIKey: RQIJNGZJGSJUAD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.65, ALogP 5.39, HBA 9, HBD 1, PSA 96.37, QED 0.36
Compound (SMILES): CNC(=O)Cn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: DEMTVGMQPPAESO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.29, ALogP 0.16, HBA 5, HBD 2, PSA 101.29, QED 0.82
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: NWLOFUCMYZWTOK-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 780.85, ALogP 3.16, HBA 15, HBD 5, PSA 254.35, QED 0.07
Compound (SMILES): CC(C)(C)C(=O)NCC1CCN(c2cnc(-c3ccc(CO)cc3)c(-c3ccccc3)n2)CC1
InChIKey: YKPYRZAIIQXCBP-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 458.61, ALogP 4.68, HBA 5, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(C#N)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: VNQIUVGOHGYPSK-QDQNTVTGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 480.66, ALogP 6.28, HBA 4, HBD 1, PSA 70.71, QED 0.53
Compound (SMILES): NC(=O)c1nc(-c2cccc3[nH]ccc23)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: NCNQZXVLFQYQOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.32, ALogP 3.92, HBA 5, HBD 3, PSA 122.45, QED 0.36
Compound (SMILES): CC(C)(N)CNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: BPNHKSMJABLOLL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 166.15 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.54, ALogP 3.43, HBA 7, HBD 4, PSA 116.4, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CCNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: YCXAXEBYSUDWHP-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 498.54, ALogP -1.58, HBA 12, HBD 4, PSA 199.62, QED 0.28
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6cc(F)c(F)cc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
InChIKey: OUYAJDGIWDVAJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 564.52, ALogP 7.02, HBA 7, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nc2c(C(=O)NC3CC3)cnn12
InChIKey: FFGWVYWABNYHRI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 350.43, ALogP 3.02, HBA 6, HBD 3, PSA 83.35, QED 0.66
Compound (SMILES): O=C(CCc1cc(C2(C(F)(F)F)CC2)[nH]c1-c1ccc(Cl)cc1)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: KNHJCRXUASKHIU-KDOFPFPSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of wild type APOL1 containing G0 in human U2OS cells incubated for 80 mins by thallium flux based FLIPR assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.86, ALogP 2.84, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccccc3)n2)cc1F
InChIKey: TYQSYEBFRFANID-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: BOSMRBMQUPGIIB-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 359.39, ALogP -0.11, HBA 9, HBD 2, PSA 103.31, QED 0.64
Compound (SMILES): COc1ccc2sc(C(=O)N(C)N(C)c3cc(Cl)cc(Cl)c3)cc2c1
InChIKey: RQAUCAOUDRNSEC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.31, ALogP 5.34, HBA 4, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): Cc1cc(-c2ccsc2)cc(N2CCN(C)CC2)n1
InChIKey: HVRAFUMMICTAKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 273.4, ALogP 2.87, HBA 4, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CNc1nc(NCC2CCNCC2)c2cc(C3CCCCC3)ccc2n1
InChIKey: UWOTVDZAKNTYGN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.51, ALogP 4.13, HBA 5, HBD 3, PSA 61.87, QED 0.75
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(N3CCOCC3)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: XTJXYCLHGIQOPR-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 532.54, ALogP 2.55, HBA 12, HBD 3, PSA 152.2, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccccc1CC2
InChIKey: UAIJKIVHEOQCKS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 312.44, ALogP 3.95, HBA 4, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cccnn1)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: LVYVQJZBMOHLPT-MTIPRXJHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 819.26, ALogP 0.9, HBA 10, HBD 6, PSA 259.95, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2Br)cc1
InChIKey: YZGPQTAVGFHVTF-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.11, ALogP 3.11, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CCCCN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: HYTBEESKNGUNOA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.62, ALogP 4.41, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2-c2ccc(F)cc2)c1
InChIKey: CLJDYXGKRRYSQN-LDEYYPCKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.53, ALogP 6.11, HBA 2, HBD 2, PSA 46.06, QED 0.53
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCC(=O)Nc3ccc(/C=C/C(=O)NO)cc3)c12
InChIKey: ZCKOUVRBFUQRTE-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 597.68, ALogP 5.83, HBA 9, HBD 5, PSA 167.29, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCOCCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HIZINXXAZORXDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 551.71, ALogP 1.84, HBA 7, HBD 3, PSA 146.05, QED 0.27
Compound (SMILES): O=S(=O)(NCCc1c[nH]c2ccccc12)c1cc(F)ccc1Cl
InChIKey: KUSWNNKZWMZVCC-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of intestinal alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.82, ALogP 3.48, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: JXUITWFZUXOHSN-SVDRJTPKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 2358.68
Compound (SMILES): COc1ccc(C(=O)OCC[C@H]2SCN(Cc3cnc(C)nc3N)[C@H]2C)cc1
InChIKey: CXEDJJGDTHOISS-SCLBCKFNSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.52, ALogP 2.89, HBA 8, HBD 1, PSA 90.57, QED 0.71
Compound (SMILES): C[N+](C)(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[I-]
InChIKey: MSYRNGUSYSGMFM-YCBFMBTMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.61, ALogP 3.96, HBA 3, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CCC(=O)Nc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(CC)cccc3CC)c2)c2cn[nH]c2n1
InChIKey: HXSKEGCHPJCKPY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.77, ALogP 5.28, HBA 9, HBD 4, PSA 153.17, QED 0.16
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C(=O)N5CCN(C)CC5)c4)c(F)c3)c2cc1OC
InChIKey: HWTJZSDXWXADES-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 559.6, ALogP 5.22, HBA 7, HBD 2, PSA 105.26, QED 0.32
Compound (SMILES): COCc1cc(-c2cc(Cl)ncc2OC)c(C(=O)Nc2nnc(O[C@@H]3CCOC3)s2)cn1
InChIKey: YIBHIGYWYUQKEI-GFCCVEGCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 477.93, ALogP 3.22, HBA 10, HBD 1, PSA 117.58, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: AOYKIVMPAJJUEY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.38, ALogP 4.11, HBA 7, HBD 2, PSA 118.36, QED 0.41
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2F)c2c(CC)noc2n1
InChIKey: UELJWRDAFCETPP-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.35, ALogP 3.11, HBA 7, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2C[C@H]3[C@@H]1[C@@]3(C(=O)O)C2
InChIKey: KETJIAAJBCULKI-DPPUOXHASA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 transfected in MDCK cells assessed as reduction in L-[3H]glutamate uptake measured upto 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 197.19, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): CCOc1ccc([C@H](COC)NC(=O)C2CC23CCc2cc(F)ccc23)cc1
InChIKey: KNNVSIFQRPFNCV-QKDPSFTKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.46, ALogP 3.93, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): OC(CNc1ccccc1)Cn1c2ccccc2c2ccccc21
InChIKey: NORJWXUNKBLRFK-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 316.4, ALogP 4.27, HBA 3, HBD 2, PSA 37.19, QED 0.58
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2Cl)CC1
InChIKey: IAQUEYDTOZEVGN-WFASDCNBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.86, ALogP 1.25, HBA 4, HBD 2, PSA 116.29, QED 0.76
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NC3CCN(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: MODMKICYCDLYST-MJJPTHAISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) interaction by HTRF binding assay relative to control
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 889.56, ALogP 8.53, HBA 8, HBD 3, PSA 136.03, QED 0.08
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5c(F)cc(Br)cc5F)C4)ncnc3n2)cc1F
InChIKey: GHOPKYAEYOHJBO-HNNXBMFYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.39, ALogP 4.84, HBA 6, HBD 1, PSA 75.94, QED 0.38
Compound (SMILES): Cc1nc2sc3ccccc3n2c1C(=O)N1CCN(Cc2cn(-c3ccc(Cl)cc3Cl)nn2)CC1
InChIKey: FZAGRIBBPGYIHJ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis H37Ra pantothenate synthetase
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 526.45, ALogP 4.7, HBA 8, HBD 0, PSA 71.56, QED 0.34
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCCCCCCC[C@]3(C)CCc4c(C)c(O)c(C)c(C)c4O3)n1[B-]2(F)F
InChIKey: NCZMCRNXEAHANB-JGCGQSQUSA-N
Target: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Binding affinity to human alpha-TTP assessed as dissociation constant incubated for 25 to 40 mins by fluorescence based assay
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 536.52
Compound (SMILES): Cc1cccc(C(=O)NCCN(C(=O)C(F)(F)F)c2cccc(NS(=O)(=O)c3cc(C(=O)C(F)(F)F)c4ccc(C(=O)N(C)C)ccc3-4)c2)c1
InChIKey: FHNKQVORTOVJLZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 722.66, ALogP 5.67, HBA 6, HBD 2, PSA 132.96, QED 0.16
Compound (SMILES): OC1CCOc2cc(Cl)ccc21
InChIKey: CTDYKWYKIBZVPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 184.62, ALogP 2.16, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): Cn1cc(-c2cc(-c3ccccc3O)nnc2N)cn1
InChIKey: JISLSABSHWDDTJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin)
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 267.29, ALogP 1.83, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: KCUHVCAIIITIIK-IEZKXTBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 503.67, ALogP 2.13, HBA 6, HBD 4, PSA 118.97, QED 0.35
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](CCSC)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: AUMGARRNERWLFZ-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 469.56, ALogP 3.68, HBA 7, HBD 3, PSA 104.04, QED 0.34
Compound (SMILES): O=C1/C(=C/C=C/c2ccccc2)CCc2cc(O)ccc21
InChIKey: SYBFRLUYUPSMGO-DUEVJXGLSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 4.16, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LAGPSDXQNKBDNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 6.26, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(N3CCCC3)c2)cc1
InChIKey: PEYCEEZFMCMXIP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 18281 nM (pChEMBL 4.739999771118164)
Descriptors: MW 333.43, ALogP 4.54, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-QIWJEKFPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): Cn1ncc2c(NC3CC34CC4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: YOJWYKIKRKSUIG-MLCCFXAWSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 349.44, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1cc(-c2ccco2)ccc1CNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC(C)N1C(=O)C(C)C
InChIKey: ZPKBFZUYCOSZGP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in CHO cells incubated for 1 to 2 hrs by IP-1 reagent based fluorescence analysis
Measurement: IC50 = 13.08 nM (pChEMBL 7.880000114440918)
Descriptors: MW 523.66, ALogP 3.82, HBA 5, HBD 1, PSA 99.93, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: MGJRUWHJBSOWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 582.59, ALogP 7.3, HBA 6, HBD 4, PSA 122.03, QED 0.15
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JMOJJOOXIIVXMG-NPMYOEIQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Inhibition of [125I]-VEGF-A165 binding to NPR1 (unknown origin) transfected in HUVECs incubated for 2 hrs by plate reader analysis
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 569.62, ALogP 2.22, HBA 8, HBD 6, PSA 194.32, QED 0.06
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCC2CC(F)(F)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: VYEJWLXDAPBYSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 536.48, ALogP 6.32, HBA 4, HBD 3, PSA 83.12, QED 0.31
Compound (SMILES): CCCCc1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cc1
InChIKey: COFPBCJNDXPRCS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.49, ALogP 4.51, HBA 6, HBD 1, PSA 77, QED 0.65
Compound (SMILES): CC1(N)CCN(c2cnc3nc(-c4cccc(F)c4Cl)ccc3n2)CC1
InChIKey: VXPBVNMZIVLSIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.85, ALogP 3.8, HBA 5, HBD 1, PSA 67.93, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NXNBLYISDGDSIN-ULYLZKHVSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1693.72
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC2)C1
InChIKey: KDCTYVUPIOIURR-SIKLNZKXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 611.65, ALogP 4.67, HBA 5, HBD 3, PSA 127.25, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(O)c(F)c4)n3n2)CC1
InChIKey: RIDYVONLDCPXJO-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD 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 = 1 nM (pChEMBL 9)
Descriptors: MW 565.68, ALogP 4.45, HBA 9, HBD 4, PSA 137.88, QED 0.26
Compound (SMILES): CCCCCCCCP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: MQLQDXJFEASIPN-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.52, ALogP 7.22, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1C(=O)NC1CCC(O)CC1
InChIKey: ZXJNTNGBFAXVCM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 527.99, ALogP 5.21, HBA 7, HBD 4, PSA 116.24, QED 0.31
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OCC1CCC1
InChIKey: KNHYBRKGQPLWFX-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 533.67, ALogP 6.66, HBA 5, HBD 2, PSA 92.7, QED 0.22
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
InChIKey: ACVZUAKWEUBENM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.55, ALogP 6.01, HBA 8, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MYODGSDMTZTLQA-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 557.46, ALogP 3.99, HBA 4, HBD 2, PSA 129.58, QED 0.37
Compound (SMILES): OCCN1CCN(c2cccc3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: BPVLMVSQCRBENY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.9, ALogP 3.46, HBA 4, HBD 1, PSA 31.64, QED 0.75
Compound (SMILES): C=C1N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CC(C)C
InChIKey: OHQFYOWIKPWYSH-TWTSJHCISA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2113.58
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C(=O)O)c1
InChIKey: IWOYZVKQTQJAOF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.51, ALogP 2.26, HBA 9, HBD 2, PSA 127.28, QED 0.4
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(OC)c(C)c2)cc1
InChIKey: MMHHTFBTOUJBQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 308.38, ALogP 4.25, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1)C2=O
InChIKey: RTLPXDPVWAKOEQ-RVDMUPIBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cn1ncc2c(NC3(C)CC(F)(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: RMIGGOHWRUJXAS-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.44, ALogP 3.07, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCO)CC3)cccc12
InChIKey: MGDSGDJRXSZXDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.5, ALogP 3.17, HBA 4, HBD 2, PSA 73.4, QED 0.71
Compound (SMILES): CCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CBLVXOBQEWFSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.41
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: QINGREKOIHZHSD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.39, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(C(F)(F)F)cc3)nc2N)cc1
InChIKey: WTQXCKOFMBRVKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 495.47, ALogP 3.63, HBA 7, HBD 4, PSA 140.95, QED 0.3
Compound (SMILES): CC(C)Nc1ccc(NS(C)(=O)=O)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: ZGVYJVPAJXRIEH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 361.43, ALogP 2.29, HBA 7, HBD 4, PSA 124.69, QED 0.53
Compound (SMILES): O=C(CCCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1)NO
InChIKey: XVCBULXTGJKMRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 464.47, ALogP 1.81, HBA 6, HBD 5, PSA 139.45, QED 0.22
Compound (SMILES): CN(C)C(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIKey: YMJIJWNRDYCZCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.39, ALogP 3.01, HBA 4, HBD 1, PSA 50.26, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: ZXKLQSPJUTVUGN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.4, ALogP 2.73, HBA 7, HBD 1, PSA 95.71, QED 0.64
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNC2CC(F)(F)C2)cc1
InChIKey: VRAAPAKTGFCTKM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.58, ALogP 5.51, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2cccs2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: JZVVXKLUJZFAAE-NPYCNQADSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 10171 nM (pChEMBL 4.989999771118164)
Descriptors: MW 747.86, ALogP 6.68, HBA 11, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COC3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)CC2)cc1
InChIKey: RFTJDVBANVUTOE-BOPPWTAWSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 410.65, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccc2ccccc2c1)CCc1ccccc1
InChIKey: VYFDUHJUWBUZCC-XIGDBQDCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.79, ALogP 4.62, HBA 5, HBD 2, PSA 98.82, QED 0.34
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccc21
InChIKey: NZQFLEUPRCCGEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 475.61, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccc(F)cc1
InChIKey: AKFJVXJLRCYWQL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.47, ALogP 3.75, HBA 6, HBD 0, PSA 68.84, QED 0.51
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4cc(C(F)(F)F)ccc4F)C3)C[C@H]2N1
InChIKey: KMDTWRYYRKKIMT-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(Oc2ccccc2F)CC1
InChIKey: NXHIMQVODZNZKI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: human P2X7 channel assay by automated patch-clamp: In order to directly monitor the block of P2X7 channel, an electrophysiological assay was developed and implemented on the QPatch16X automated electrophysiology instrument.HEK-293 cells expressing the P2X7 channels were cultured in modified EMEM.72 hours before experiment, 5 million cells were seeded onto T225 flasks. Just before the experiment cells were washed twice, detached from the flask with trypsin-EDTA, re-suspended in the suspension solution and placed on the QPatch 16x.The compounds (20 mM in a 100% DMSO) stored at −20° C. were prepared the day of the experiment (a first dilution 1:20 in 100% DMSO to prepare a 1 mM stock solution, then a 1 microM solution in external solution+a serial dilution 1:10).The standard whole-cell voltage clamp experiments were performed at room temperature. For these experiments the multihole technology was used and the data were sampled at 2 KHz.The intracellular solution contained (mM) 135 CsF, 10 NaCl, 1 EGTA, 10 HEPES, (pH 7.2 with CsOH) whereas the extracellular contained (mM) 145 NaCl, 4 KCl, 0.5 MgCl2, 1 CaCl2, 10 HEPES, 10 Glc (pH 7.4 with NaOH).After establishment of the seal and the passage in the whole cell configuration, the cells were held at −80 mV. The P2XR7 current was evoked by applying 100 microM of BzATP alone (4 times) and then in the presence increasing concentrations of the compound under investigation (1, 10, 100 and 1000 nM).The pre-incubation periods 5 to 8 contain increasing concentrations of the compound of interest (1, 10, 100 and 1000 nM), as illustrated in FIGURE.The maximal inward current evoked by BzATP in absence or presence of increasing concentrations of the compounds under investigation was measured and normalized. The potential modulatory effect was measured as % of control and as IC50 determined fitting the dose-response curves data with the following equation:Y=100/(1+10^((Log IC50-X)*HillSlope))where:X: log of concentrationY: normalized response, 100% down to 0%, decreasing as X increases.LogIC50: same log units as XHillSlope: slope factor or HS, unitless.
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.6, ALogP 5.15, HBA 6, HBD 1, PSA 67.35, QED 0.39
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: RBPCHHCRWJKFEW-OEMAIJDKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 526.43, ALogP 3.26, HBA 7, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: LHWNFQORZAPTFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.93, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1C
InChIKey: OLBSZULQEKARAI-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A-375 cells using C6 ceramide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo based luminometric analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.49, ALogP 2.6, HBA 5, HBD 0, PSA 50.6, QED 0.82
Compound (SMILES): C=CCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LBTIRZXPHGFAHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 5.5, HBA 3, HBD 0, PSA 21.7, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C#N)cc5)c4)C3)c2)cc1
InChIKey: YGIQODRGIUIVNK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 685.87, ALogP 6.58, HBA 7, HBD 1, PSA 133.64, QED 0.2
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: SEEJPXXOCKJRBK-DTQAZKPQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Cbz-Phe-Arg-AMC as substrate pretreated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.92, ALogP 6.72, HBA 5, HBD 0, PSA 56.74, QED 0.31