lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(C3CC3)cc2=O)C2(CCCC2)C1
InChIKey: VGFSGXNOFOIMRV-ACSYHNTCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.68, ALogP 3.78, HBA 5, HBD 1, PSA 82.85, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MKQIIPBJSAESTH-LEXUIDAJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1480.72
Compound (SMILES): CCCC(CCC)COc1ccc(F)c(C(O)CCN)c1
InChIKey: SBBWZPTXDZDRNQ-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 297.41, ALogP 3.8, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: ULGONQSWPGCYPW-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 366.43, ALogP 5.22, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Cc1cnc2c(c1)CN(C(=O)[C@H]1CC[C@H](OC(C)C)CC1)c1cc(N3CC4CCC3CO4)ccc1N2
InChIKey: IMTQUGOIFSTEJD-FAYYJSRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 112.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 490.65, ALogP 5.33, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CCc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: XIUCKQSKMMSTBF-PTGPVQHPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.54, ALogP 2.41, HBA 9, HBD 3, PSA 122.55, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2cccc(c2)OC/C=C\COc2cccc(c2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: ZAQMDKRBUIPZGX-KQDJBJGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1618.96
Compound (SMILES): CC1=C(C(=O)Nc2ccc(CO)nc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: QVBXXYGLLMIBDH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 488.94, ALogP 4.39, HBA 8, HBD 4, PSA 124.67, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12
InChIKey: AGSBZZIFUWVYQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.44, ALogP 5.35, HBA 7, HBD 3, PSA 114.41, QED 0.1
Compound (SMILES): COc1cc(N(C)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIKey: KHEBPTIOTOKLKK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 430.55, ALogP 1.72, HBA 7, HBD 2, PSA 83.89, QED 0.56
Compound (SMILES): COc1ccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4cc(C(=O)O)ccn4)=C(C)N3)oc2c1
InChIKey: WEKOVMOUOXRRNT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 532.94, ALogP 4.61, HBA 9, HBD 4, PSA 150.97, QED 0.28
Compound (SMILES): CC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: ZSWFQGNKQQFSKP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.39, ALogP 4.56, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(F)c2sc(C)nc12
InChIKey: JRLAXDXJLDFFAO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 558.66, ALogP 2.66, HBA 8, HBD 1, PSA 101.07, QED 0.46
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2cccc(C)c2)nc1Cl
InChIKey: JBVPYYONYFXUAM-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 33690 nM (pChEMBL 4.46999979019165)
Descriptors: MW 341.8, ALogP 4.49, HBA 5, HBD 1, PSA 70.26, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]n1
InChIKey: HXUXWMTVOADUHS-GLLLEQLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: LWGSLBQDPISOIG-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.98, ALogP 5.66, HBA 4, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): O=C(NCC1(O)COC1)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: GLBCHCQHIYAMJK-CTYIDZIISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 3.81, HBA 3, HBD 4, PSA 86.38, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)C(C)C)cc1OC
InChIKey: JWCHVHIFBCRRHV-NNSDYGCPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 6159 nM (pChEMBL 5.210000038146973)
Descriptors: MW 882.19, ALogP 9.37, HBA 10, HBD 3, PSA 175.43, QED 0.03
Compound (SMILES): CCc1c(C(=O)Nc2cccc(CCC(=O)Nc3ccccc3N)c2)[nH]c(C)c1C(C)=O
InChIKey: VXAGNKFGIRXLSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.52, ALogP 4.49, HBA 4, HBD 4, PSA 117.08, QED 0.31
Compound (SMILES): COc1cc([C@H]2c3cccnc3C(=O)N3C[C@@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: ZWCQDCLBSRYRRO-DPLHUUCSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.52, ALogP 2.89, HBA 7, HBD 0, PSA 98.27, QED 0.51
Compound (SMILES): CCC1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: FABOFYMPQFWCEZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 160.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 508.67, ALogP 3.91, HBA 8, HBD 3, PSA 102.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1-c1nc(NC(C)c2ccccn2)c2ccccc2n1
InChIKey: VHLARDMBCMULRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.48, ALogP 5.99, HBA 4, HBD 1, PSA 50.7, QED 0.47
Compound (SMILES): COc1cc(CCc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: WUKMXVVRRPZLOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.75, ALogP 4.14, HBA 9, HBD 1, PSA 126.43, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(C2=NCCO2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIKey: KSKBEWQUBKSYIY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.51, ALogP 2.64, HBA 6, HBD 1, PSA 92.09, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc(C3CC3)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: DXRWEAVAQRPUGK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 424.57, ALogP 4.6, HBA 4, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Cc1ccc(N2CC(C)N(Cc3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1C
InChIKey: URDWJXMUHRTJIU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 404.47, ALogP 5.09, HBA 3, HBD 1, PSA 73.99, QED 0.64
Compound (SMILES): O=C(Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C1CCCCC1
InChIKey: OBMXZFXPUWSWCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.3, ALogP 4.3, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): Cc1cc(NCCN(C)CCCCCc2ccccc2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: IFRBNEMCXFQJPI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 600.77, ALogP 6.59, HBA 9, HBD 2, PSA 107.01, QED 0.13
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N[C@@H]2CCOC2)nc1N1CCC2(CC1)CC2
InChIKey: RSLZBUDTPJEEDQ-OAQYLSRUSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.69, ALogP 4.63, HBA 7, HBD 2, PSA 100.63, QED 0.54
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(OC2COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: OMDBQUZLYLIWRD-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.46, ALogP 3.51, HBA 7, HBD 0, PSA 82.37, QED 0.55
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)ncc2C(F)(F)F)CC1
InChIKey: AZMRFBIYDLXEKE-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 434.47, ALogP 4.27, HBA 6, HBD 4, PSA 104.96, QED 0.54
Compound (SMILES): O=C(Nc1cccc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: COEZYKXDIWAHPT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.64, ALogP 3.68, HBA 7, HBD 3, PSA 114.87, QED 0.46
Compound (SMILES): CCc1cc(CC)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: RMFRNIIUKYUDSD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.52, ALogP 4.49, HBA 6, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): CNC(=O)c1c(-c2ccc(CO)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: UEFXTPDUJHFJTE-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.48, ALogP 2.88, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2cnc3ccccc3n2)c1
InChIKey: FORKNCYJBFLKNQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.47, ALogP 3.86, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): O=C(NCc1ccc2cc(CN[C@@H]3CCC[C@@H]3O)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: NRUGUPGPYWVIIE-NQIIRXRSSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.5, ALogP 2.11, HBA 6, HBD 4, PSA 111.52, QED 0.37
Compound (SMILES): COc1cc([C@H]2c3cnccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: PNHBXIUXNVZFEN-APWZRJJASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 393.4, ALogP 2.11, HBA 6, HBD 0, PSA 81.2, QED 0.78
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cccc(-c3ccccc3OCC(F)(F)F)c2)cc1
InChIKey: OMFGAWSFVDNTGM-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 429.44, ALogP 5.77, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: VKDRJSDXCOYHQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 599.82, ALogP 6.84, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)N1CC(OC(C)C)C1
InChIKey: PQWJRQCXZZWYSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.52, ALogP 3.39, HBA 7, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): CCOc1cccc(-c2ccc3c(-c4cccc(CN)c4)n[nH]c3c2)c1
InChIKey: RVPAAZLCEMMJSO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) (461 to 763 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.43, ALogP 4.75, HBA 3, HBD 2, PSA 63.93, QED 0.55
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccsc1
InChIKey: GZFMIKWKBQWFQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(N4CCS4(=O)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: STBZTWVOTGMRHQ-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 511.65, ALogP 3.09, HBA 7, HBD 1, PSA 95.08, QED 0.66
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3cnccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: HAEGJGWAGZSLCY-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Rat P2X3 Binding Assay in Rat Serum Albumin (HSA): Rat P2X3 receptor gene (GenBank accession number NM_031075) was expressed in C6BU-1 cell. The C6BU-1 cells were seeded in a 96-well microtiter plate at a concentration of 2500 cells/well and cultured in the medium (7.0% fetal bovine serum, 7.0% horse serum, and 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The plasmid was transfected into the cells using transfection reagent FuGENE6 (Promega). The transfected cells were cultured in the medium for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-4-AM solution (pH7.5) containing 20 mM HEPES, 137 mM NaCl, 5.27 mM KCl, 0.9 mM MgCl2, 1.26 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 10% BSA, and 0.08% Pluronic F-127, and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 5.27 mM KCl, 0.9 mM MgCl2, 1.26 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH7.5), and each well was added with 40 μL of this buffer. The plate was placed in High-Throughput Screening System FDSS 3000 (Hamamatsu Photonics K.K.). Measurement of fluorescence intensity by FDSS 3000 was started, and 40 μL of DMSO solutions containing 1% RSA (final concentrations) and different concentrations of the test compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 5.27 mM KCl, 0.9 mM MgCl2, 1.26 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1% Pluronic F-127, pH7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 50 nM ATP solution (50 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 4 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement. The 50% inhibitory concentration (IC50) was calculated under the assumption that the specific maximum fluorescence intensity without test compound is 0% inhibition and that the specific maximum fluorescence intensity when the dilution buffer was added in place of ATP solution is 100% inhibition, to evaluate the inhibitory activity of the test compound. FDSS software (Hamamatsu Photonics K.K.) was used for calculation of the specific maximum fluorescence intensity. IC50 was calculated using Microsoft Excel (Microsoft Corporation) and XLfit (idbs Ltd.).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.92, ALogP 2.58, HBA 9, HBD 2, PSA 144.46, QED 0.37
Compound (SMILES): Fc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)cc1Cl
InChIKey: BUCHNFGHUDYZGD-ZMFCMNQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccc(CO)cc3)cc2=O)C2(CCCC2)C1
InChIKey: KUVLJUDNSYSWEB-SUYFMZKJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 591.79, ALogP 4.84, HBA 6, HBD 2, PSA 103.08, QED 0.46
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccc(Cl)cc4)c3n2)cn1)NO
InChIKey: WTEYZTSFZIBDEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 453.93, ALogP 4.14, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): O=C1CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIKey: GSMYFOQUVZHNEZ-PUPDPRJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 662.76, ALogP 5.15, HBA 5, HBD 3, PSA 116.84, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CN(C)CC(=O)N3C)cc2)n1
InChIKey: CQPRNVGKMHMUEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): COc1c(OCC(=O)NO)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: GXMHLIBDJFGOIQ-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.31, ALogP 1.56, HBA 6, HBD 2, PSA 98, QED 0.5
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: QEPBJDXYLLYTKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.6, ALogP 3.73, HBA 8, HBD 1, PSA 97.44, QED 0.32
Compound (SMILES): CCc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1
InChIKey: HJFSXUNNMOLPST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 400.4, ALogP 4.48, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CC(O)CC3(C)C)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: IKCPPUOFULMOSG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.67, ALogP 3.64, HBA 8, HBD 4, PSA 113.85, QED 0.45
Compound (SMILES): O=C(c1cnc(NCc2cccnc2)nc1)c1cccs1
InChIKey: XXQGGYNRNJTVTN-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 1: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 296.36, ALogP 2.78, HBA 6, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIKey: GJKXGKKLZFKOFH-AMNDPQNWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 939.17, ALogP 7.94, HBA 11, HBD 3, PSA 179.04, QED 0.05
Compound (SMILES): C[C@@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)cc(C(F)(F)F)n2)c1
InChIKey: HUECHCMBDSQAOX-KSSFIOAISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.5, ALogP 3.03, HBA 7, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC(=O)N1CCCCC1
InChIKey: NAQHAFOWUQCIEC-OZIGNCPNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 3.03, HBA 6, HBD 0, PSA 60.47, QED 0.7
Compound (SMILES): COc1cc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc(OC)c1OC
InChIKey: UYZFMDDTYKKSNC-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 411.48, ALogP 4.07, HBA 7, HBD 2, PSA 95.7, QED 0.45
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H](F)C5)nc4C4CC4)C3=O)c2)COC1
InChIKey: VBLZKESSQFKEFE-FQEVSTJZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.59, ALogP 3.3, HBA 7, HBD 0, PSA 76.38, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(NC[C@@H](C)O)n1
InChIKey: YNGQOOIIBYMRFM-MRXNPFEDSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 473.6, ALogP 2.61, HBA 8, HBD 3, PSA 124.52, QED 0.56
Compound (SMILES): CCNc1ccc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: LNPSENHSUHUQAK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.56, ALogP 4.36, HBA 10, HBD 2, PSA 121.59, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: WVJNVQDXNLUTQX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 519.62, ALogP 4.06, HBA 7, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CC(O)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIKey: YQBLOPBEPWCVSD-BLXYSHDZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 498.43, ALogP 5.02, HBA 5, HBD 1, PSA 71.25, QED 0.5
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CO)O1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JYFFFLDLMAQJIH-FGTCXIJOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.45, ALogP 4.36, HBA 3, HBD 3, PSA 74.35, QED 0.55
Compound (SMILES): O[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-ZTFGCOKTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): [2H]C1([2H])[C@H](N)[C@@H]2CC[C@@H](C2)N1C(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc4nc3n1CCCCCc1ccccc1C(=O)NC4C)n2C
InChIKey: RNPHDOGEBPEBJL-BWRKVPRGSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate incubated for 30 mins by spectrophotometric based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 645.81, ALogP 5.77, HBA 8, HBD 2, PSA 120.3, QED 0.26
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: SIZMJRGANADFRK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.66, ALogP 3.34, HBA 7, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2cccc(I)c2)nc1OCCO
InChIKey: ADKHYWQRIBYDBV-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 479.27, ALogP 3.5, HBA 7, HBD 2, PSA 99.72, QED 0.5
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: RIZQXSHOZYLIDH-BVSLBCMMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 599.01, ALogP 2.84, HBA 6, HBD 4, PSA 156.69, QED 0.28
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)CC1CCC1
InChIKey: CNHFDLHSWZFVSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.63, ALogP 4.67, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2Cc3cnccc3C2=O)C2(CCCC2)C1
InChIKey: NEEMEKAPIDAUMM-RBFZIWAESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.48, ALogP 3.15, HBA 4, HBD 1, PSA 73.74, QED 0.78
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)n[nH]2)c1
InChIKey: YPLVNTUSEPVWAC-SNVBAGLBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.36, ALogP 3.16, HBA 5, HBD 2, PSA 88.49, QED 0.71
Compound (SMILES): CNCC(=O)Nc1cc(-c2ccc3occc3c2)cc(N)n1
InChIKey: QTOHGLNFWYFLSB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.33, ALogP 2.23, HBA 5, HBD 3, PSA 93.18, QED 0.69
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCc1cc2ccccc2[nH]1
InChIKey: VQEYOZLBJIZNCZ-CQSZACIVSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 1.12, HBA 3, HBD 4, PSA 99.59, QED 0.55
Compound (SMILES): CC(C)N(C)CC(O)COc1cccc2ccccc12
InChIKey: LVHDXWKCKMZLRV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at in human TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP 16 assessed as increase in reporter activity measured after 14 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: YFSVXEPZAVNYIO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 573.71, ALogP 5.55, HBA 6, HBD 2, PSA 94.64, QED 0.45
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)nc2N2CCC3(CC2)CC3)c1
InChIKey: RXXBGRAJTQQZLH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 535.69, ALogP 3.16, HBA 7, HBD 3, PSA 137.57, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: WABXBBIVLYFIEY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 534.63, ALogP 4.02, HBA 7, HBD 2, PSA 107.53, QED 0.58
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQNZHBCSAZWCRQ-BBRMDMHGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1433.65
Compound (SMILES): CC(C)c1ccc([C@H](O)c2nc3ccccc3[nH]2)cc1
InChIKey: ALKXKMROLUPKRL-INIZCTEOSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL N-terminal executioner domain (2 to 154 residues)(unknown origin) assessed as dissociation constant by TROSY-HSQC NMR titration analysis
Measurement: Kd = 1807000 nM (pChEMBL 2.740000009536743)
Descriptors: MW 266.34, ALogP 3.77, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): O=C(CCc1c(-c2cc(F)cc(F)c2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: KKMCHJOGAGOLDC-UZLBHIALSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 435.38, ALogP 2.3, HBA 3, HBD 4, PSA 94.22, QED 0.46
Compound (SMILES): Cl.O=C(Cc1ccsc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZYLUUXKEAXGKTQ-BKTSAOQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: JCBGYTOAOWNJNE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 3, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: JYXSAJGHAKGMRM-MRZGDXHCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.34, ALogP 2.54, HBA 3, HBD 1, PSA 55.4, QED 0.65