lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3Cl)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: PXFRDNZRJKBAEX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 559.05, ALogP 7.06, HBA 5, HBD 2, PSA 71.03, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc(OC)c1OC
InChIKey: AHPNGADRGHAWED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 437.28, ALogP 5.23, HBA 6, HBD 1, PSA 82.82, QED 0.57
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4csc(Br)c4)cc3F)ncnc2cc1OC
InChIKey: OEPKWUQOWAWOLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.46, ALogP 6.11, HBA 7, HBD 3, PSA 114.47, QED 0.22
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c(F)cc1Cl
InChIKey: YUUPJXDJURKYFQ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of full length EPHA4 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.92, ALogP 3.78, HBA 7, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1
InChIKey: DOSRGXJLBJIGHA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.43, ALogP 4.13, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)o2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JDOOPYMCBDGQDF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 816.94, ALogP 8.7, HBA 11, HBD 3, PSA 181.93, QED 0.07
Compound (SMILES): O=c1ccc2c(N3C[C@@H]4[C@@H](CCP(=O)(O)O)[C@@H]4C3)ncnc2[nH]1
InChIKey: SQGOUGLKAOTADC-UIKWRGBMSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 336.29, ALogP 0.57, HBA 5, HBD 3, PSA 119.41, QED 0.7
Compound (SMILES): NCC(=O)NCCCCCCn1ncc(-c2ccccc2)n1
InChIKey: QULBFORYCZKAEF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 301.39, ALogP 1.58, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): CCNc1ccc2c3cn(C)nc3c(=O)n(-c3cccnc3)c2n1
InChIKey: XTWFQWLNPBDDHL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 3056 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.36, ALogP 2.1, HBA 7, HBD 1, PSA 77.63, QED 0.63
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(NC(=O)CCCc3ccc(C)cc3)nc2N1
InChIKey: RFRAGSWBWSOELF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.49, ALogP 4.47, HBA 5, HBD 2, PSA 71.84, QED 0.65
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1
InChIKey: KPKHFEVMSHAUHB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.51, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CCN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: DWMMWTLZMHNUSN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.57, ALogP 3.33, HBA 6, HBD 2, PSA 77.81, QED 0.42
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCCCC1C(=O)N1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: QCKGPHIIBIEVSX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 702.82, ALogP 4.18, HBA 10, HBD 2, PSA 149.64, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCn1[se]c2ccccc2c1=O
InChIKey: CQSRIVIHNAJIJD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: ZJZROKIFXZQIGB-CHQNGUEUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 744.99, ALogP 4.89, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: XZWWCRJOEPEAFT-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): CCCC(CCC)c1nc2c([nH]1)c(Nc1ccc(C#CCCCCCCCCCCN)cc1)nc1ccccc12
InChIKey: GDVVEUSKPPGDPC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 537.8, ALogP 9.36, HBA 4, HBD 3, PSA 79.62, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3C=CC2C3)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: IRBSOEZROIUCCP-OALQSSEWSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.72, ALogP 0.41, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): c1cc(-c2ccc3nccn3n2)ccn1
InChIKey: DJBGFVJHEMERON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 196.21, ALogP 1.79, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: GNBZJTFEESJZBO-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 555.08, ALogP 5.93, HBA 7, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)OCc1ccccc1
InChIKey: CJUZROJXXHOZNU-VXLYETTFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 322.32, ALogP 3.05, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: GCSJVUZBWQZKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.28, ALogP -0.92, HBA 5, HBD 3, PSA 135.43, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)c2)CC1
InChIKey: AGWDNTCOQGQHCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 121.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.49, ALogP 2.06, HBA 9, HBD 2, PSA 118.34, QED 0.49
Compound (SMILES): Cl.NCC(=O)NCc1cccc(Cn2nnc(-c3ccccc3)n2)c1
InChIKey: UTFBFKGZSBGQJY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 322.37, ALogP 0.96, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(-c4ccncc4)cc3)nn2)cc1F
InChIKey: DLWFYJASKPATSI-UULHHVIKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 28.61 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.44, ALogP 4.25, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2
InChIKey: LEYDAIIBWDBFAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.17, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)NC1CC1
InChIKey: BISQMOZAFSTBPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.59, ALogP 4.38, HBA 6, HBD 3, PSA 92.59, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@@]21C
InChIKey: QSDAMGXWSJDOBS-CSMVVSCPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced LDH level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 484.59, ALogP 4.01, HBA 7, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIKey: YPEGJTRVZVZFBI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 531.64, ALogP 4.06, HBA 8, HBD 2, PSA 132.02, QED 0.32
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(N)n1)c1nccs1
InChIKey: ZIKIFNNFQQQSAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 367.44, ALogP 1.51, HBA 9, HBD 2, PSA 105.98, QED 0.66
Compound (SMILES): C=CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: TZIKEKRVSOGHBO-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.6, ALogP 3.43, HBA 3, HBD 4, PSA 103.09, QED 0.24
Compound (SMILES): CC1(C)CC(=O)c2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
InChIKey: KNGYJGCJSLNFJM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.43, ALogP 3.96, HBA 4, HBD 2, PSA 71.33, QED 0.55
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: YFHSSOHMKVQRGY-AABGKKOBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.5, ALogP 2.66, HBA 6, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1cccc(Cl)c1.Cl.Cl
InChIKey: RLEGQIWRQXYLMF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.82, ALogP 3.31, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZMNJSCJYCINTTD-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 620.59, ALogP 1.83, HBA 11, HBD 4, PSA 174.9, QED 0.13
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: DFAFNPUTCXCTTH-ZKZHHWRMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 505.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 720.83, ALogP -1.42, HBA 9, HBD 7, PSA 246.36, QED 0.17
Compound (SMILES): COc1cc(SSC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: NBUDNHGSEFBRJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 313.37, ALogP 3.47, HBA 5, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: QQELVNCCFIFFLD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 304.44, ALogP 1.86, HBA 4, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: NZSYLIKHWGXYCQ-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) by fluorescence polarization method
Measurement: Kd = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 759.89, ALogP 3.7, HBA 11, HBD 4, PSA 195.68, QED 0.19
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(NC(=O)C2CC2)c2ncn(C)c2n1
InChIKey: DCAHNNRXGSGGCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 392.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ccncc1N1CCC(N)CC1
InChIKey: FEFPSHIDVWKVSO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.45, ALogP 2.59, HBA 9, HBD 3, PSA 145.17, QED 0.51
Compound (SMILES): COCCOc1ccc2cc1S(=O)(=O)NCCCNc1nc(ncc1-c1ccc(F)c(OC)c1)N2
InChIKey: FCDUXQUQGSKWMD-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to recombinant his tagged GAK (unknown origin) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.56, ALogP 3.15, HBA 9, HBD 3, PSA 123.7, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: FJFRTPRPVPIDEL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1nsc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: BRXGRHRYSGOUIW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.58, ALogP 5.41, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: VJPOWWGOZASADR-BZQTUJPJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 621.14, ALogP 7.27, HBA 8, HBD 2, PSA 101.5, QED 0.16
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nc(C(F)(F)F)nc3C2)c2nc(C)c(C)nc21
InChIKey: KCJCFPWXUBRAII-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.49, ALogP 3.21, HBA 9, HBD 2, PSA 127.98, QED 0.43
Compound (SMILES): O=C(COc1ccc2c(c1)OC1(CCN(Cc3cc(Cl)cc(Cl)c3)CC1)CC2=O)NO
InChIKey: AZOPZOMXEYDPFS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.33, ALogP 3.88, HBA 6, HBD 2, PSA 88.1, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LMXFFSFTSVNGLT-FHRDGHHOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 4816 nM (pChEMBL 5.320000171661377)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CCCCOc1cc(-c2nc(C)no2)ccc1N
InChIKey: CXVRQICJWIZHEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 247.3, ALogP 2.81, HBA 5, HBD 1, PSA 74.17, QED 0.65
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc(I)cc1
InChIKey: XAXXCSDJFCXDPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 343.16, ALogP 1.93, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H](N)CCC(=O)O)CN2C1=O
InChIKey: DPJAKAHREXIEPH-WRZPEWOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1235.41
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#C[C@](C)(O)c5nccs5)cc43)n2)cc(OC)c1
InChIKey: MMCBOQZHLAUWCX-VWLOTQADSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 89.36 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.59, ALogP 3.69, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): O=C(CCCCCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cn(C5CCCC5)nn4)n3)cc2)CC1)NO
InChIKey: VTGUMXBGLAVPKY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pre-incubated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 551.67, ALogP 4.31, HBA 10, HBD 3, PSA 124.33, QED 0.17
Compound (SMILES): COc1cc2c(cc1-c1c(C)n[nH]c1C)ncc1nc(C)n([C@H](C)c3ccccc3)c12
InChIKey: YQBUGSIYIDNIAR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 411.51, ALogP 5.52, HBA 5, HBD 1, PSA 68.62, QED 0.42
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(NCCC2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: CYQUVORXHWTTLL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 494.72, ALogP 6.65, HBA 5, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccc5cnccc5c4)c3c2)c1
InChIKey: XUNBZYJIANZYFR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 445.53, ALogP 5.56, HBA 4, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: IALVMTIMQPNYRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccn4)nn3)CN2C1=O
InChIKey: SOCBNUUFEBTEOP-YGCLZACXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1235.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: KILYODUCHZHNJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 530.55, ALogP 1.74, HBA 10, HBD 3, PSA 150.91, QED 0.42
Compound (SMILES): CC(C)c1cc(-c2cncn2C2CC2)c(O)cc1O
InChIKey: CDVWSEQXFMRSLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.32, ALogP 3.42, HBA 4, HBD 2, PSA 58.28, QED 0.89
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1OC(F)(F)F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RZWPBGDZJDMFOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.44, ALogP 2.16, HBA 7, HBD 2, PSA 119.39, QED 0.56
Compound (SMILES): Cc1ccc(Cn2cccc2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: XBRYNDNFWHGTSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.8, ALogP 4.73, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Fc1cnccc1-c1cc(C2CCNCC2)n[nH]1
InChIKey: OCBKWOSSKSMBOO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 595.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 246.29, ALogP 2.08, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: AJMVULHWYFSFPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.48, ALogP 2.24, HBA 8, HBD 3, PSA 159.06, QED 0.37
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cscn2)cc1
InChIKey: BFQFZLZUYSLBRQ-FQEVSTJZSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: OABRBNWKEKBBQV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.7, ALogP 4.29, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3cccc(C#CCCCCCCCCN)c3)nc3ccccc3c2[nH]1
InChIKey: HJFFLRNODDGFEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 509.74, ALogP 8.58, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)no1)B(O)O
InChIKey: IIZVZHVTAOUGIU-AWEZNQCLSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.19
Compound (SMILES): Cc1c(CN2CCCC(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)C2)cccc1-c1ccccc1
InChIKey: QCDHXKLOUZYPJQ-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of candida albicans CYP51 14alpha demethylase activity incubated for 30 mins by HPLC analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 544.1, ALogP 4.82, HBA 6, HBD 2, PSA 83.28, QED 0.32
Compound (SMILES): CCCCCOc1ccc2oc(=O)cc(/C=N/N=c3\scc(-c4ccccc4)n3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2c1
InChIKey: ULFOIIHWEYKPTD-ORVAUESNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 763.82, ALogP 5.08, HBA 16, HBD 0, PSA 183.52, QED 0.04
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(S(N)(=O)=O)C2)c(OC(F)F)n1
InChIKey: YXRNQUBUJDLVPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.5, ALogP 2.51, HBA 5, HBD 2, PSA 114.62, QED 0.67
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(OC5CCCC5)ccc34)nn2)nc(N)n1
InChIKey: HTISTZVDZLLWMG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.57, ALogP 5.02, HBA 8, HBD 2, PSA 131.32, QED 0.34
Compound (SMILES): O=C(NC1(C(=O)Nc2ccsc2)CCCCC1)Oc1ccccc1
InChIKey: IOPATSCQJHWEDB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 4.18, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CCCCCNC(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: FQPHOBMDPNJSQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 3.6, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cc1cc(-c2nc3ccccc3s2)c2ncc(OC(F)F)nc2c1
InChIKey: ROKWKFNOIGYUEP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.36, ALogP 4.82, HBA 5, HBD 0, PSA 47.9, QED 0.54
Compound (SMILES): CN1CCN(CC(=O)NCC2(Nc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: XPZIEIYKRYWKBJ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.68, ALogP 3.65, HBA 5, HBD 2, PSA 50.85, QED 0.51
Compound (SMILES): Fc1cc2cnn(-c3cncc4ccccc34)c2cc1F
InChIKey: RCBFGVKQSIBUNO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 281.26, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCc1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: MCFYJMATYQTMND-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.41, ALogP 2.31, HBA 7, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): Cc1cccc(C)c1Oc1ncccc1-c1cn(C)c(=O)cc1OCC(=O)NC1CC1
InChIKey: UDQVHNWGPGAFHA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 183.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.48, ALogP 3.51, HBA 6, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DBAHHYFFUPDBKG-HATDQKRTSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 18.26 nM (pChEMBL 7.739999771118164)
Descriptors: MW 3969.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: RQQJHFRUFGYCPL-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 2.609 nM (pChEMBL 8.579999923706055)
Descriptors: MW 3941.44
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(N3CCC[C@@H](O)C3)nc21
InChIKey: XNDTVGPOUOXLTI-LJQANCHMSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 516.61, ALogP 2.45, HBA 10, HBD 3, PSA 138.56, QED 0.38
Compound (SMILES): COc1cc2cc(c1)C(=O)N(C)CCCNc1nc(ncc1C(F)(F)F)N2
InChIKey: ZNZYSBRXMRLNBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.36, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.79
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIKey: ZAEYDSHIXXLWTJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) (1 to 899 residues) ATPase activity by NADH oxidation-coupled enzymatic assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 452.92, ALogP 5.09, HBA 7, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): O=C(/C=C/CNC1CCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: LGOLZSGPACQCPU-XBXARRHUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 539.04, ALogP 6.02, HBA 7, HBD 2, PSA 92.27, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(N)ncnc32)C1
InChIKey: YWLLSMLBQPKZPY-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 508.59, ALogP 4.41, HBA 9, HBD 1, PSA 116.98, QED 0.35
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccnn2C)cc1)C(C)(C)C
InChIKey: XKGKVBGGQGUTRM-HLAWJBBLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.56, ALogP 1.22, HBA 6, HBD 3, PSA 116.56, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(F)cc2)n1
InChIKey: UQSQJOQPNAARFP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 549.61, ALogP 6.96, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): COc1ccc2c(N3C[C@@H](Cl)[C@@H]4OC[C@@H](OCc5ccccc5)[C@@H]43)ncnc2c1OC
InChIKey: SQXUDQUNSOWLGK-LMQGHGSNSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin) using [3H]-cAMP as substrate incubated for 1 hr by SPA assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.92, ALogP 3.43, HBA 7, HBD 0, PSA 65.94, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: ZBKGDGWEQRMRGD-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of PPM1A (unknown origin)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 272.3, ALogP 2.42, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): C/C(=C\CCC1(C)CCc2cc(OCc3ccc(F)cc3)ccc2O1)CC/C=N/Nc1ncc(Cl)cc1C(F)(F)F
InChIKey: PIFZJFWIWKNCNB-ISOALGDESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-tagged human PPARbeta/delta transfected in african green monkey COS7 cells assessed transcriptional activation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 590.06, ALogP 9.16, HBA 5, HBD 1, PSA 55.74, QED 0.1
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(-n3cc(COc4ccccc4-c4nc(-c5ccccc5)no4)nn3)cc2)no1
InChIKey: SWSOSHGQGWFKKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 26060 nM (pChEMBL 4.579999923706055)
Descriptors: MW 555.58, ALogP 4.66, HBA 11, HBD 1, PSA 151.06, QED 0.27
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C1CCC(F)(F)CC1
InChIKey: MLXCHPHPLTYVKS-SXSPYAJSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 556.06, ALogP 5.83, HBA 6, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(F)cc21
InChIKey: ZCNJZVUPINHTEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 215.25, ALogP 1.22, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: KVMJONNVSMEASA-WIOPSUGQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 618.56, ALogP 5.42, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: PJSAGAAMVQKOJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 331.35, ALogP 2.02, HBA 5, HBD 1, PSA 99.6, QED 0.74
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(I)cc1
InChIKey: LSSYSOLUHBGKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.29, ALogP 4.28, HBA 6, HBD 2, PSA 84.23, QED 0.25
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c1ccccc1)NC1CCCCC1
InChIKey: XDVVCOBIEUNDAC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.48, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.47