lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2cc(Cl)ccc2F)[C@H]1c1ccccc1Cl
InChIKey: AAGXKXMEGGPOIV-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 17621 nM (pChEMBL 4.75)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc2oc(-c3ccccc3F)cc2c1
InChIKey: POFSKLVFIKIOOZ-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 324.36, ALogP 3.3, HBA 3, HBD 1, PSA 59.47, QED 0.8
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ncc(C(C)(C)N)cc4Cl)C3)nc21
InChIKey: UFKYQTROIBEYAD-HAQNSBGRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 437.94, ALogP 3.77, HBA 8, HBD 2, PSA 117.24, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCO)C3)cc1C#N
InChIKey: HIADBGXEUGJSNR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.55, ALogP 2.99, HBA 6, HBD 1, PSA 99.86, QED 0.67
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: YEICYJWJJGDZLA-KYZUINATSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 279.77, ALogP 2.41, HBA 5, HBD 2, PSA 68.24, QED 0.91
Compound (SMILES): O=c1[nH]c(-c2ccc(OCC3CCCCC3)c(-n3cnnn3)c2)no1
InChIKey: DFADGCQBDRSMSN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.36, ALogP 1.96, HBA 8, HBD 1, PSA 111.72, QED 0.75
Compound (SMILES): COc1ccc(CNc2nc(NCC(C)(C)N)nc3c2cnn3C)cc1
InChIKey: SNFWKJFVCZOJBX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.45, ALogP 2.13, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): Cl.N#Cc1cc2cccc(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
InChIKey: JRGZLOAMQVMABA-MRFVOJSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): COCCC(=O)N1CCC(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: ZWPVOADZQCQUKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 442.43, ALogP 4.17, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): NC(=O)c1cccc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)c1
InChIKey: NGQUSEWPGMDWGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.38, ALogP 4.22, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(C)n(-c4sc(C)cc4C#N)c3C)[nH]c2c1
InChIKey: HGIMQJMGWCFYPE-UHFFFAOYSA-N
Target: Probable ATP-dependent RNA helicase DDX59 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T1V6
Assay: Inhibition of C-terminal 6xHis-tagged human recombinant DDX59 transformed in Escherichia coli BL21(DE3)pLysS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 4.47, HBA 6, HBD 2, PSA 95.73, QED 0.52
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIKey: UCKDTCZSOLMOMQ-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.51, ALogP 3.99, HBA 5, HBD 2, PSA 100.21, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2CCCCC2C1)c1cc2[nH]ccc2cc1Cl
InChIKey: MCGYXRNTFDDIEV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 359.9, ALogP 4.06, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/[C@H]2CC[C@H](C(F)(F)F)CC2)c(OC)nn1
InChIKey: IQYWJIHIOUWSFF-CYFBHIGMSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of His-tagged TEAD2 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.36, ALogP 3.99, HBA 4, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): CCc1cc(-c2nnc(Nc3ccccc3Cl)s2)c(O)cc1O
InChIKey: XKUKWIJAZRJSBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 347.83, ALogP 4.58, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(O)c3)C(=O)N2CCc2ccc(O)c(O)c2)c2cc(O)c(O)cc21
InChIKey: BNZOVHKKRFLCEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal full length human recombinant CDK5/p25 expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by kinase-glo luminescent assay
Measurement: IC50 < 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 581.53, ALogP 3.93, HBA 10, HBD 8, PSA 199.22, QED 0.16
Compound (SMILES): O=C(NCc1ccncc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: JVKRAIYEGQQWTP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.58, ALogP 3.53, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ncn(C)c4n3)c2)cc1F
InChIKey: FUWHZYQQGUBKPH-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 566.38, ALogP 2.48, HBA 9, HBD 6, PSA 209.02, QED 0.17
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: BQEIQGRAWGHBKA-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 509.68, ALogP 2.53, HBA 10, HBD 2, PSA 120.42, QED 0.5
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GFXVHTVYMKIOIT-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.71, ALogP 0.68, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): N[C@H](CO)Cc1nc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)no1
InChIKey: WTLHYZBMCZYJLW-NSHDSACASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as ionophore-stimulated LTB4 release preincubated for 15 mins by competitive immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.76, ALogP 2.58, HBA 7, HBD 2, PSA 107.29, QED 0.69
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(-c2ccc(OCCCCCCNCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)o1)C(=O)O
InChIKey: TWPXTGCZPCWJLY-NRFANRHFSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 624.61, ALogP 3.69, HBA 12, HBD 5, PSA 232.19, QED 0.06
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(Cl)cc12
InChIKey: GWUOWDNGWGDUKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 284.7, ALogP 2.4, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: UTJPQLJYANJIHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: MLOMHLBCHRLHLM-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.44, ALogP 4.77, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): CCC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: DSTUWDXGOMNCLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.49, ALogP 4.38, HBA 4, HBD 2, PSA 129.58, QED 0.35
Compound (SMILES): O=C1NC(NC23CC4CC(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QIYXLIZWXGGKOO-XRVIQIRUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.49, ALogP 3.77, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): CCOC(=O)C(Cn1cc(C#N)cn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: BNTFPXZQMMYARR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.46, ALogP 2.91, HBA 7, HBD 1, PSA 106.24, QED 0.74
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIKey: IFXXKSVBTLDWFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 647.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3)nc2)c1=O
InChIKey: INWUKXYXDMWFMK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.31, ALogP 0.76, HBA 7, HBD 1, PSA 90.01, QED 0.77
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(N)=O)c(OC)c2)cn1
InChIKey: WDNAXOPVZIEECR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.43, ALogP 3.03, HBA 7, HBD 1, PSA 97.19, QED 0.54
Compound (SMILES): COc1ccccc1CCN(C)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: ZVCPIKFBHJPQIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.51, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): Cn1cc(-c2nnc(N)nc2-c2c[nH]c3ccc(F)cc23)c2cc(Br)cnc21
InChIKey: ATIQFNIOEPIBFT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.26, ALogP 4.06, HBA 6, HBD 2, PSA 98.3, QED 0.43
Compound (SMILES): COc1cccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)c1
InChIKey: ZZJLEHFHCWNROI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 492.56, ALogP 2.95, HBA 7, HBD 3, PSA 141.23, QED 0.35
Compound (SMILES): COc1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: PKNCIRBNQMQLQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 229.21, ALogP 2.16, HBA 4, HBD 0, PSA 58.8, QED 0.79
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: QLALEVWEHUWBIP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.98, ALogP 6.75, HBA 7, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: SNZALFBBQUAUPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Nc2cc(Cl)nc3c(C4=CCCCC4)cnn23)cc1)N1CCCC1
InChIKey: JDPJFVWMTUTNKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.99, ALogP 4.87, HBA 6, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3cc(CN4CC[C@H]4C(N)=O)ccc3o2)cc1
InChIKey: OLYDGWHKVLPMBK-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 7391 nM (pChEMBL 5.130000114440918)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 1, PSA 68.7, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc2ccccc2c1
InChIKey: KBDPHWJRYRHPRJ-WKAQUBQDSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 524.71, ALogP 2.75, HBA 5, HBD 4, PSA 124.76, QED 0.34
Compound (SMILES): CN1CCC(N(CCCO)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: UEXVZRHEPCWKQS-CMCWBKRRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 514.59, ALogP -0.66, HBA 12, HBD 4, PSA 168.02, QED 0.32
Compound (SMILES): COCCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(N(C)C(=O)Cc2cccc(OC)c2)CCC3)c1
InChIKey: SVHJRNUECWPPGV-FOWTUZBSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.76, ALogP 4.36, HBA 7, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): O=c1c2cc(-c3ccccc3-c3nn[nH]n3)ccc2nc(-c2ccc(Cl)s2)n1Cc1ccccc1
InChIKey: PPVLDZPOVXNEKV-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of human GSTM2 by spectrophotometric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 496.98, ALogP 5.67, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2sccc2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: BPJMYSBXBAJXCF-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.37, ALogP 2.63, HBA 7, HBD 1, PSA 86.11, QED 0.71
Compound (SMILES): C[C@@H]1Oc2cc(cnc2N)-c2c(C#N)nn(C)c2CCCOc2ccc(F)cc21
InChIKey: YKMRDBPMPYXBOZ-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK L1196M mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 393.42, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.63
Compound (SMILES): O=C(NCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: XZVQSLDPLJHGJF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 473.62, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: SQUFFUIKKHIUPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.42, ALogP 3.79, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: JOWUFLPXVQKTNW-XJZSZEIDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 874, ALogP 0.38, HBA 10, HBD 11, PSA 318.75, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(-c2ccnc(N3CCC(CO)CC3)c2)ccn1
InChIKey: KEIAPUMYBMYMQR-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence quenching analysis
Measurement: Kd = 146.93 nM (pChEMBL 6.829999923706055)
Descriptors: MW 414.51, ALogP 4, HBA 5, HBD 2, PSA 78.35, QED 0.6
Compound (SMILES): CN(Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ccccc12)C(=O)CCl
InChIKey: HFIXCQZNBIBHKU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of His-tagged TEAD2 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.78, ALogP 4.12, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(OC)cc1
InChIKey: UZGNGELFQRGPMM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.63, ALogP 2.57, HBA 10, HBD 4, PSA 167.42, QED 0.18
Compound (SMILES): COc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: PXXJMRSTMBBDNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CCC2)CN1C(=O)OCc1ccccc1
InChIKey: RVGPMQMETJYONN-FHWLQOOXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.5, ALogP 1.78, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HMDGDJRQIAYPFE-ZSAYTRCTSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2014.32
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncoc2c1
InChIKey: BUDHVVXPBGMAPV-FMQZQXMHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.43, ALogP 3.21, HBA 5, HBD 2, PSA 79.52, QED 0.8
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2cccc(Oc3ccccc3)c2)c2ccccc12
InChIKey: ZXYOHTIZWDNHIT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 495.58, ALogP 5.62, HBA 6, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: QJRGXOJMPQOLLN-NNVROAHOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.62, ALogP 4.08, HBA 10, HBD 2, PSA 161.28, QED 0.25
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: MOGNFYGRFDBRMA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 454.53, ALogP 4.89, HBA 6, HBD 1, PSA 80.48, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccn1
InChIKey: AQAIBLKSANVCAM-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.49, ALogP 1.96, HBA 9, HBD 1, PSA 102.87, QED 0.47
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(C(=O)Nc4ccccc4N)cc3)ncc2Cl)c1
InChIKey: HOOYZXBJNALUAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 566.09, ALogP 5.53, HBA 8, HBD 5, PSA 151.13, QED 0.17
Compound (SMILES): CCn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: DLJHLQKPFJJSLK-GASCZTMLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 26.65 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.48, ALogP 4.26, HBA 7, HBD 3, PSA 97.86, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(COC2CC2)C1
InChIKey: NKBVGYWANONFTE-AREMUKBSSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3K36me2 levels by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.56, ALogP 3.27, HBA 9, HBD 2, PSA 121, QED 0.39
Compound (SMILES): O=C1NC(N[C@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-JRMKUJCASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: MKQRTTAPDSDCPH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.57, ALogP 3.74, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): Nc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: JAUZELUMYXAVEN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by fluorescence based assay
Measurement: IC50 = 7211.07 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.25, ALogP 2.38, HBA 5, HBD 1, PSA 77.83, QED 0.69
Compound (SMILES): N#Cc1cccc(CNC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)c1
InChIKey: CVOYBSATKUKQRO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.59, ALogP 3.87, HBA 4, HBD 2, PSA 68.16, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC(C)(C)C)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: DEXMHPPNXPZZKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 160.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 528.05, ALogP 5.87, HBA 7, HBD 2, PSA 97.84, QED 0.34
Compound (SMILES): CCCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IOUDYANDPDXEAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 521.51, ALogP 7.48, HBA 5, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): Cn1ncc2c(NC3CC4(C3)CC(F)(F)C4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VBRNZFLYIMTIQF-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.48, ALogP 3.47, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: IFIOCBLERUAAFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 610.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.64, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.61
Compound (SMILES): Fc1ccc(-n2cc(COc3nccc(N4CC(F)C4)n3)nn2)cc1OC(F)F
InChIKey: KVKDWYWBOKOSHV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.33, ALogP 2.53, HBA 8, HBD 0, PSA 78.19, QED 0.55
Compound (SMILES): CNC(=O)Oc1cc(F)c2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: CWLAIOPWFOOJHQ-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 579.64, ALogP 5.31, HBA 8, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCc4cc(C)ccc43)cc2)[C@H]1NC(C)=O
InChIKey: KCJCAKVJGNAPFP-GNSPLJBXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 519.69, ALogP 5.03, HBA 5, HBD 3, PSA 90.9, QED 0.41
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)c(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Cl)c1-2
InChIKey: PCTBNAMWQMDXFU-DFIJPDEKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 482.92, ALogP 3.95, HBA 6, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(F)cc(F)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: LARDAUCPJGBKQE-GRXQJBFDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.42, ALogP 0.95, HBA 10, HBD 4, PSA 153.34, QED 0.34
Compound (SMILES): Cn1ncc2c(Nc3cccc(F)c3F)nc(NCC3(N)CC3)nc21
InChIKey: LSNYPUYRWSPEQK-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4cnccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BPRIEPHIWBIUSI-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 451.45, ALogP -0.86, HBA 12, HBD 4, PSA 179.12, QED 0.3
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(OCCCNC4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)ccn1)C1CC1
InChIKey: RTUCEZAZQQKDAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.7, QED 0.19
Compound (SMILES): Cn1ncc2c(Nc3ccccc3)nc(NCC3(N)COC3)nc21
InChIKey: RBNKCVYLHNAZMU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 3, PSA 102.91, QED 0.65
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(OCC6(F)CCOCC6)c(Cl)c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: GIYLCQVENWAWHE-YJBJDYJBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1019.04
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C(C)=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: PIFGWPSMJFVPFI-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 590.73, ALogP 2.79, HBA 9, HBD 1, PSA 114.45, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(F)cc1
InChIKey: DMRKIHGHCBVUGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 551.58, ALogP 3.38, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CC(C)C[C@@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-JVXNRYDGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: ANFPJPBRQRWMFP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.74
Compound (SMILES): Cc1cccc(F)c1CCC1CN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)C1
InChIKey: OAHAXWZWTTYMRM-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.44, ALogP 1.71, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)N4CCCC4)CC3)oc12
InChIKey: KUESZLYKNLHINT-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.56, ALogP 4.68, HBA 4, HBD 2, PSA 66.74, QED 0.62
Compound (SMILES): CCCCC(=O)N(CCCC)Cc1ccc(C(=O)NO)cc1
InChIKey: RUZXVBRXLWFADZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 306.41, ALogP 3.12, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@H](C)[C@H](C)C(=O)O1
InChIKey: XPUHRVWZXYYOML-VMGDNSSASA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.66, ALogP 2.23, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIKey: ZQUVBPXCXCKORU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of recombinant GST-tagged human PI3KC2alpha (142 to 1412 residues) expressed in baculovirus expression system using PI lipid kinase as substrate incubated for 1 hrs in the presence of 10 uM ATP by TR-FRET assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 593.72, ALogP 3.66, HBA 11, HBD 2, PSA 148.83, QED 0.18
Compound (SMILES): O=C(O)C1(c2ccc(-c3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIKey: DFJGLZRYGZSQOR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](Nc3ncc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: WOMZLWLZMNGZCN-CABCVRRESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 593.59, ALogP 2.83, HBA 10, HBD 5, PSA 188.35, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
InChIKey: OWMZGLVMABQUAQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: LQMPWMSLSRZEJY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.54, ALogP 4.21, HBA 9, HBD 2, PSA 106.01, QED 0.33