lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2nc3ccccc3n2Cc2cc(ccn2)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIKey: PWWFCRRYDHPOJZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: IRAK1 Enzymatic Assay: IRAK1 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712)) In this assay, IRAK-1 hydrolyses ATP and autophosphorylates.Measurement of IRAK-1 inhibition is performed in streptavidin coated 384 well FlashPlate (PerkinElmer #SMP410A).His-TEV-IRAK-1 (15 ng/well), ATP (1 μM, [33P]ATP 0.25 μCi/well) and compounds in DMSO (range of concentrations from 20 μM to 1 nM) or controls (2% DMSO) are incubated for 3 hours at 30° C. in assay buffer: Hepes pH 7.0 50 mM, Fatty acid-free BSA 0.1%, Dithiothreitol DTT 2 mM, MgCl2 10 mM, EGTA 0.5 mM, Triton-X-100 0.01%. Kinase reaction is stopped by addition of EDTA. Supernatant is discarded, plates are washed three times with 150 mM NaCl and radioactivity is then measured in a Microbeta Trilux reader.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.46, ALogP 3.32, HBA 7, HBD 1, PSA 94.7, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: QSSIMBOFXQKHMK-FQEVSTJZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.54, ALogP 1.76, HBA 8, HBD 2, PSA 95.51, QED 0.61
Compound (SMILES): C=CCN1C[C@H](OC(=O)NCc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: DZQJENLKOBURPM-XZOQPEGZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 513.61, ALogP 3.89, HBA 6, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NVLLVQNRIGNKPZ-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human AURKC by discoverX kinome scan assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Cl)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: GIPHHPDJSWAKGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 561.08, ALogP 5.44, HBA 4, HBD 3, PSA 111.37, QED 0.3
Compound (SMILES): [O-][S+](Cc1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: XZEJKDXHKWODMP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 318.79, ALogP 3.7, HBA 4, HBD 0, PSA 61.98, QED 0.69
Compound (SMILES): CC(C)Oc1cc2nc(C[C@H]3CCOC3)cn2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: XNVNIGSCDTXDQL-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 410.47, ALogP 2.65, HBA 7, HBD 1, PSA 86.86, QED 0.68
Compound (SMILES): COc1ccc(COc2ccc(Cn3c(N)nc4ccccc43)cc2OC)c(F)c1
InChIKey: VGJNNVVYEYQQMA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.45, ALogP 4.4, HBA 6, HBD 1, PSA 71.53, QED 0.49
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1cccc(C)c1
InChIKey: HVDOQHXJPHLRDW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.53, ALogP 5.85, HBA 3, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1ccnnc1
InChIKey: DKXKYWBZHBYUJS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: KPNCPZMOSBBBSE-VDJWSQCXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 221.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.49, ALogP 4.29, HBA 7, HBD 1, PSA 105.23, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: AJQRHWLPZZZHOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 695.78, ALogP 4.31, HBA 11, HBD 5, PSA 194.95, QED 0.09
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@@H]2C[C@@H]2C)c1=O
InChIKey: WWRZTDGAFIEXSG-GMWXZOCLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.54, ALogP 3.49, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): COc1cc(F)c2c(=O)cc(-c3ccc(OCC(C)C)cc3)oc2c1
InChIKey: ANOBFYGZABHATD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 36750 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.37, ALogP 4.64, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(CCC(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: DEWGUNFDWVOYHN-ZXQIJLNISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.54, ALogP 5.37, HBA 6, HBD 1, PSA 96, QED 0.45
Compound (SMILES): COc1cccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccc(Cl)cc4)cc3)C2=O)c1
InChIKey: SAWRBHXSEHERBN-HMAPJEAMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 450.95, ALogP 6.33, HBA 5, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CNCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RHRDCLZTHCOWGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 506.57, ALogP 1.98, HBA 9, HBD 4, PSA 142.63, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)O)cc1
InChIKey: NSOXSRVRFFPSDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.46, ALogP 1.29, HBA 7, HBD 2, PSA 149.42, QED 0.63
Compound (SMILES): N#Cc1c(N2CCC3(CC2)CC3)c2ccncc2[nH]c1=O
InChIKey: LGZFQNJXGXCQLM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 280.33, ALogP 2.18, HBA 4, HBD 1, PSA 72.78, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NCC)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: QZDGJKZRNWNLGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 526.56, ALogP 5.47, HBA 4, HBD 4, PSA 103.09, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Cl)c(F)cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: MIEJHHYMJNLTAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 581.09, ALogP 5.43, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): CCCN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1ccccc1
InChIKey: JHPCDPMHWHWEFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.41, ALogP 3.11, HBA 5, HBD 2, PSA 70.39, QED 0.54
Compound (SMILES): CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1)C(=O)CCl
InChIKey: GROUHXDCYSFGQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.69, ALogP 4.73, HBA 4, HBD 0, PSA 62.56, QED 0.62
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc6c5OCCO6)n4)cc3n2)cnc1OC
InChIKey: ITZIMRUDEQEGTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 539.55, ALogP 3.65, HBA 11, HBD 2, PSA 134.02, QED 0.3
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(C)cc1
InChIKey: MFOHQRFLJRYOIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 385.45, ALogP 2.67, HBA 6, HBD 1, PSA 104.28, QED 0.68
Compound (SMILES): Cn1c(CN2CCC3(CC2)OCCO3)nc2cc(C(=O)NO)ccc21
InChIKey: FRVFFZCDJYNJJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.39, ALogP 1.03, HBA 7, HBD 2, PSA 88.85, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)c(Cl)c3)CCC(=O)N12
InChIKey: QUUALDWFWALXGE-QBLOJZIGSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 551.06, ALogP 5.16, HBA 3, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: SQNDHDJDEWXTMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 540.66, ALogP 5.09, HBA 4, HBD 3, PSA 111.37, QED 0.33
Compound (SMILES): COc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(C(C)(C)C)cc2)n3C)cc1
InChIKey: XSCHKFPTKBWYKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 438.53, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccc(=O)[nH]c3c2)cc1
InChIKey: IGDUDEQHTGOSKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 413.48, ALogP 3.74, HBA 3, HBD 3, PSA 94.82, QED 0.48
Compound (SMILES): Cn1c(C(=O)Nc2ccc(F)cc2)cc2c(C#Cc3ccccn3)ncnc21
InChIKey: RAWIFJNSLXMYAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 3177 nM (pChEMBL 5.5)
Descriptors: MW 371.38, ALogP 3.15, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(O)cc2)cc1)c1ccccc1
InChIKey: CFZDVGKWAIHINC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.47, ALogP 5.78, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): Cc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(C(C)(C)C)cc2)n3C)cc1
InChIKey: HIXNWVCTMURNHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 5.23, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: FXRYGOYFGKDBFY-ZNBHNGSHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): COc1cc(-c2nc(-c3ccc(-c4nc(-c5nnc(-c6ccncc6)o5)c[nH]4)cc3)no2)cc(OC)c1OC
InChIKey: QXVKWNUDKOXNAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 40 mins by Kinase Glo Max reagent based luminescence analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 523.51, ALogP 4.93, HBA 11, HBD 1, PSA 147.1, QED 0.29
Compound (SMILES): O=c1[nH]cc(-c2cc(N3C[C@H](Oc4cc5c(cn4)cnn5CC(F)(F)F)C(F)(F)C3)ncn2)c(=O)[nH]1
InChIKey: WXYMZIQYDGHAOR-AWEZNQCLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition and measured after 60 mins by Rapidfire MS analysis
Measurement: IC50 = 3.282 nM (pChEMBL 8.479999542236328)
Descriptors: MW 510.38, ALogP 1.73, HBA 9, HBD 2, PSA 134.68, QED 0.39
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(OC)cc(Cl)cc3o2)cc1
InChIKey: JKIBHTZPHJFGAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): NC(=O)[C@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)c1ccccc1
InChIKey: GYJNKJXPIZGNEA-HXUWFJFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.44, ALogP 2.68, HBA 7, HBD 3, PSA 141.54, QED 0.39
Compound (SMILES): C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AJIDVVYQAVGBMM-LYWYBQTLSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His tagged ST6GAL1 (44 to 406 residues) by UPLC-based assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 426.66, ALogP 5.31, HBA 3, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): [O-][S+](Cc1ccncc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: NHAJTJDPZWUYJW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.77, ALogP 3.09, HBA 5, HBD 0, PSA 74.87, QED 0.69
Compound (SMILES): FC1(F)CCNC[C@H]1CNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: WHVKZJNMFJXSSJ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.5, ALogP 3.19, HBA 7, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: XFSGWODALIPICT-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 483.6, ALogP 1.17, HBA 9, HBD 2, PSA 112.58, QED 0.53
Compound (SMILES): c1ccc(-n2c(O[C@H]3CN4CCC3CC4)nc3ccccc32)cc1
InChIKey: XUENORREMLOMPD-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.41, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): c1cncc(CCNCc2cccc(-c3cccc(CN4CCc5ncsc5C4)c3)c2)c1
InChIKey: WPEZKMWVHQXQCY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 440.62, ALogP 5.1, HBA 5, HBD 1, PSA 41.05, QED 0.39
Compound (SMILES): C=CC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: NTQXELUQORLKIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.23, ALogP 4.5, HBA 3, HBD 1, PSA 62.12, QED 0.77
Compound (SMILES): COC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nnc(C)c4cc3OC[C@H]2C1
InChIKey: ICRRXLRPEKVVDT-UKRRQHHQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as inhibition constant by HTRF method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 501.51, ALogP 4.84, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: WWDLIPRYMHGZRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 596.65, ALogP 5.66, HBA 5, HBD 3, PSA 103.53, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: MCCCKVYVYKWZFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 546.64, ALogP 4.78, HBA 5, HBD 3, PSA 103.53, QED 0.35
Compound (SMILES): C=CC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccc2cc(C#N)ccc12
InChIKey: VMGFTWZDKNGWBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.87, ALogP 5.18, HBA 4, HBD 0, PSA 62.56, QED 0.51
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2[C@H]2C[C@H](C(F)(F)F)CCN2)c2nc[nH]c12
InChIKey: CICXDRDEAUEBBC-DGCLKSJQSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemiluminescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.44, ALogP 3.43, HBA 5, HBD 3, PSA 78.5, QED 0.58
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VVHNZDFHHDMKRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 412.49, ALogP 6.14, HBA 2, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): [O-][S+](CC1CC1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: UNJDKTLGSDNDAZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 282.75, ALogP 2.91, HBA 4, HBD 0, PSA 61.98, QED 0.81
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: AZQWAFBHDUNJHM-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at recombinant human RAR-beta expressed in mammalian cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.47, ALogP 5.75, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCCC5)cc4[nH]3)c2c1
InChIKey: VPDPUIWTHVBNHU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.168 nM (pChEMBL 9.779999732971191)
Descriptors: MW 403.49, ALogP 2.79, HBA 5, HBD 4, PSA 115.72, QED 0.37
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(F)c(F)c3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: CGBKQGQXEFGPDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 513.64, ALogP 4.22, HBA 8, HBD 2, PSA 82.34, QED 0.47
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)c([N+](=O)[O-])c3)ccc21
InChIKey: LAJSUXXRTPBFIK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 527.58, ALogP 5.49, HBA 6, HBD 2, PSA 122.01, QED 0.32
Compound (SMILES): Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1
InChIKey: JGLCFOMQYNJLIQ-HNNXBMFYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition and measured after 60 mins by Rapidfire MS analysis
Measurement: IC50 = 3.967 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.41, ALogP 2.04, HBA 9, HBD 2, PSA 134.68, QED 0.38
Compound (SMILES): O=C(NO)c1ccc2nc(CCc3ccccc3)[nH]c2c1
InChIKey: ZHFOWLIYSYMZJG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 281.31, ALogP 2.47, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCNCC5)n4c3)ccc2o1
InChIKey: JRCHUTVTNGXBPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 362.39, ALogP 1.77, HBA 7, HBD 2, PSA 101.69, QED 0.56
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1
InChIKey: ULIQIXSXQQBMIA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.47, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCC3CCCCC3)CCC(=O)N12
InChIKey: GCMSQZCZEJLHKN-OEQAEZTDSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.68, ALogP 4.75, HBA 3, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): COc1ccc(COc2ccc(Cn3c(N)nc4ccccc43)cc2OC)cn1
InChIKey: IOIZFKXZLBTAAR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.44, ALogP 3.66, HBA 7, HBD 1, PSA 84.42, QED 0.52
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1ccncc1
InChIKey: GASCHPCDRCEGBK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 310.29, ALogP 2.25, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)NCc2cccc3ccccc23)cc1
InChIKey: HFOFQECKBPXDDI-SANMLTNESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.65, ALogP 4.01, HBA 4, HBD 5, PSA 111.36, QED 0.19
Compound (SMILES): CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: SAHQEMRIXRTMKH-LOSJGSFVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 569.7, ALogP 5.78, HBA 7, HBD 2, PSA 89.13, QED 0.29
Compound (SMILES): NCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: FOVTTZAEXODNAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human RBL-2H3 cells assessed as DNP-BSA-induced beta-hexosaminidase secretion preincubated with compound for 20 mins followed by DNP-BSA induction for 45 mins and 1.5 hrs of 4Nitrophenyl N-acetyl-beta-D-glucosaminide substrate addition
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 364.45, ALogP 2.29, HBA 7, HBD 2, PSA 89.19, QED 0.65
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCc1ccc(F)cc1
InChIKey: DZOYWNPKCKEAPY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 377.42, ALogP 4.39, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)c(Br)c3)CCC(=O)N12
InChIKey: GRQYNJGGBQTOOG-QBLOJZIGSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 595.51, ALogP 5.27, HBA 3, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4)s3)C2=O)cc1
InChIKey: FIIKOEDTKLAUGF-UNOMPAQXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 452.51, ALogP 5.99, HBA 7, HBD 0, PSA 89.75, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
InChIKey: JRDNHFDLZZTKPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.63, ALogP 3.73, HBA 8, HBD 3, PSA 109.49, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC#CCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SZTDSULVNSEKLP-WBIOMSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.7, ALogP 4.56, HBA 5, HBD 2, PSA 53.96, QED 0.47
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cccnc43)cc2OC)cn1
InChIKey: GXPAHRCRYWMXQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 376.42, ALogP 3.47, HBA 7, HBD 0, PSA 71.29, QED 0.49
Compound (SMILES): Cc1ccn2c(C(=O)C(=O)c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: AHNNWZOVCRQAAH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cyclic GMP-AMP synthase (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 340.38, ALogP 4.38, HBA 4, HBD 0, PSA 51.44, QED 0.41
Compound (SMILES): CCC(=O)NCc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: IVCWAKFADVSCLD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 433.47, ALogP 2.97, HBA 9, HBD 2, PSA 115.56, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: WZKJTCFGNWFXJN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.61, ALogP 5.58, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): O=C(NC1CNC1)N1Cc2[nH]nc(-c3cc4ccc(Cl)c(F)c4[nH]3)c2C12CCC2
InChIKey: FTXMUNFCOXESBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.87, ALogP 3.23, HBA 3, HBD 4, PSA 88.84, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CNc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1COC1
InChIKey: BPEYIEBDPYJDED-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to full length human recombinant MMP-13 using Mca-PLGL-Dpa-AR-NH2 as fluorogenic peptide substrate assessed as inhibition constant
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 523.57, ALogP 2.54, HBA 7, HBD 4, PSA 138.35, QED 0.34
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIKey: WSBWKGLVMNROFG-NEEKEDPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.27
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C(=O)N(C)C)cnc43)cc2OC)cn1
InChIKey: GVSGAPOLWMZXNR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.5, ALogP 3.17, HBA 8, HBD 0, PSA 91.6, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOC2)c1
InChIKey: LHQGTHCDOCTHQL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 582.62, ALogP 5.27, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: DSNRBTFPXLRTFZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 426.52, ALogP 6.45, HBA 2, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): C=CCN1C[C@H](OCCCO)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: YNFSCXRNIRPEPV-RBUKOAKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.54, ALogP 2.36, HBA 6, HBD 2, PSA 80.26, QED 0.34
Compound (SMILES): COc1ccc(-c2ccnc3c(C(N)=O)c(C)nn23)cc1
InChIKey: SHWDZAHCJVSWQX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 282.3, ALogP 1.81, HBA 5, HBD 1, PSA 82.51, QED 0.79
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: MQKYKBUIIVGNTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC(=O)C2CCOCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: WINGQSLMFDMLLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 610.63, ALogP 5.41, HBA 5, HBD 4, PSA 129.39, QED 0.25
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccccc1F
InChIKey: GYXUJXUADVNTGO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 405.47, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: ANVGIDSNUGKCAI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 390.4, ALogP 1.81, HBA 7, HBD 2, PSA 132.75, QED 0.55
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCCNC(=O)CCl)ccc2Cl)c1
InChIKey: VAAGMXRKCBTSOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 399.66, ALogP 4.39, HBA 4, HBD 1, PSA 71.35, QED 0.55
Compound (SMILES): CC(C)C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccccc3)CCC(=O)N21
InChIKey: HABVPTFNPWNZNJ-RRPNLBNLSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.63, ALogP 4.37, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: BSHAPCZIKSTTQX-RWPZCVJISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 568.45, ALogP 4.57, HBA 8, HBD 2, PSA 128.67, QED 0.18
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: IJIDAWKRSBZDFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 667.77, ALogP 4.93, HBA 10, HBD 5, PSA 185.72, QED 0.09
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(B(O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: BDRYVAYDKPVBMU-ORVWWNJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 25.07 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.3
Compound (SMILES): NC(=O)CNc1cnc2cc(-c3ccc4oc(N)nc4c3)ccc2n1
InChIKey: RBFGWEBCXNKERV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.34, ALogP 1.92, HBA 7, HBD 3, PSA 132.95, QED 0.52
Compound (SMILES): CN1CCN(c2ccc3nc(-c4n[nH]c5ccc(C(=O)NCCCN)cc45)[nH]c3c2)CC1
InChIKey: GEYQECVFKYUXBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 432.53, ALogP 1.94, HBA 6, HBD 4, PSA 118.96, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZEUQFKNQPTVHLV-VULFUBBASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.67, ALogP 1.68, HBA 10, HBD 3, PSA 196.67, QED 0.21
Compound (SMILES): CCC(Oc1cccc(F)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CMKAPQVRIZCIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): O=S(=O)(Cc1cscn1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: ZVYWVAOSAREIMN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 341.8, ALogP 2.82, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): CN(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1
InChIKey: BMXNMHLXUACSIW-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.33, ALogP 2, HBA 5, HBD 0, PSA 63.91, QED 0.74