lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: PODLLTJGWGYBDR-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 = 1826 nM (pChEMBL 5.739999771118164)
Descriptors: MW 305.34, ALogP 3.37, HBA 6, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cccc4ccccc34)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: URXYNEQSEHKSSY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 449.51, ALogP 4.58, HBA 3, HBD 3, PSA 94.82, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FAPLEVQVYVMRCW-STXQHDJLSA-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 531.66, ALogP 2.6, HBA 6, HBD 6, PSA 159.57, QED 0.2
Compound (SMILES): c1ccc2c(c1)nc(-c1ncc[nH]1)n2Cc1ccncc1
InChIKey: UIODVXJWCLAZQE-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 275.31, ALogP 2.87, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccc(-c4nc(-c5nnc(-c6ccncc6)o5)c[nH]4)cc3)no2)c1
InChIKey: YGRPLKPCOYBEHM-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.48, ALogP 4.92, HBA 10, HBD 1, PSA 137.87, QED 0.33
Compound (SMILES): C=CC(=O)N(C)CCOc1ccccc1Oc1cc(Cl)cn2cc(C#N)cc12
InChIKey: SJMABEZKVKXTBK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.85, ALogP 4.28, HBA 5, HBD 0, PSA 66.97, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(OC)c(OC)c3)CCC(=O)N12
InChIKey: RZUIVVYEVGOVEB-WPEDWUATSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 558.68, ALogP 4.38, HBA 5, HBD 1, PSA 91.42, QED 0.44
Compound (SMILES): Nc1n[nH]c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)c12
InChIKey: CSDHKBSYINDKKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.23, ALogP 4.64, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3c(Br)cc(S(=O)(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: RNTFQERHKJQTTL-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 564.4, ALogP 6.14, HBA 4, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): C=Cc1ccnc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)c1
InChIKey: JNQVLMKZVXBKIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.85, ALogP 6, HBA 6, HBD 1, PSA 69.16, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3cc(F)c(Br)c(F)c3)CCC(=O)N12
InChIKey: TUBRZMIEDNCUFE-IRTCRQIFSA-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 613.5, ALogP 5.41, HBA 3, HBD 1, PSA 72.96, QED 0.38
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccccn2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: RLRPUCNVCZCTRG-VQTJNVASSA-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 500.57, ALogP 3.61, HBA 7, HBD 2, PSA 102.02, QED 0.43
Compound (SMILES): CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: ZGRBCLSOAUSQNC-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 311.32, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1ccccc1-c1nnn(CC(=O)Nc2ccccc2)n1
InChIKey: CYXIYKIXMSTXFW-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.99, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): OC1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: QLRLDQUEHSMQQG-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.52, ALogP 2.05, HBA 8, HBD 3, PSA 95.43, QED 0.58
Compound (SMILES): Cn1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cc2c(C#Cc3ccc(F)cc3)ncnc21
InChIKey: XBGLPYMHAKBQAJ-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 = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 426.5, ALogP 5.06, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CN1[C@@H]2C[C@@H]3C[C@H]1C(O3)C2OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: HIPHRNLAXGCCFD-HQPWOFCDSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.57, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c2c1
InChIKey: BVHFDUHYUHQVQD-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 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 352.37, ALogP 2.32, HBA 4, HBD 4, PSA 112.48, QED 0.41
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1NCc1ccccc1
InChIKey: IQZPUIVSWOXQBJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 348.45, ALogP 3.06, HBA 6, HBD 3, PSA 80.79, QED 0.66
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C2CCC2)c1=O
InChIKey: UOEDICIOCVPWDD-UHFFFAOYSA-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 = 0.752 nM (pChEMBL 9.119999885559082)
Descriptors: MW 462.55, ALogP 4.24, HBA 7, HBD 1, PSA 87.38, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Cl)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: VGSHLMUEPGZSPT-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 563.1, ALogP 5.29, HBA 5, HBD 3, PSA 103.53, QED 0.32
Compound (SMILES): C=CCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: TZDYPFYPZGPSPS-RBUKOAKNSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): Cn1c(COc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: XPBWGAGLMKVPQP-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 297.31, ALogP 2.27, HBA 5, HBD 2, PSA 76.38, QED 0.57
Compound (SMILES): CC[S+]([O-])c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: NXSZKMYXOIMTIQ-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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 256.71, ALogP 2.52, HBA 4, HBD 0, PSA 61.98, QED 0.79
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(Cl)cc(OC)cc3o2)cc1
InChIKey: IJXIIQZPBQBCOM-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 = 38130 nM (pChEMBL 4.420000076293945)
Descriptors: MW 340.76, ALogP 4.13, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: CYUDBMRFRZUOTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 556.13, ALogP 5.27, HBA 8, HBD 2, PSA 82.34, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4cnn(CCN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1
InChIKey: DHYKCYPTCMJMTA-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)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.07, ALogP 4.27, HBA 8, HBD 2, PSA 118.03, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3c2OCO3)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
InChIKey: IEEPECBPWJVTQG-YJGRUCBDSA-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 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 571.47, ALogP 3.7, HBA 5, HBD 1, PSA 91.42, QED 0.57
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(OC(F)F)cc2)o1
InChIKey: MXUTXVPUVMWLOG-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.33, ALogP 3.04, HBA 6, HBD 0, PSA 84.1, QED 0.63
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1C(N)=O
InChIKey: NEBJGJOGYMUDIV-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.72, ALogP 2.46, HBA 4, HBD 1, PSA 73.28, QED 0.79
Compound (SMILES): Cc1ccc(NCc2nc3cc(C(=O)NO)ccc3n2C)cc1
InChIKey: JUAMHUOPHSQSHG-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 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 310.36, ALogP 2.61, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2cccc(N3CCOCC3)c2)ncc1C(F)(F)F
InChIKey: MKBIQORJBNIRLJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.5, ALogP 4.24, HBA 8, HBD 3, PSA 91.41, QED 0.49
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCc1ccc(Cl)cc1
InChIKey: HZRQDQAZNFHTEW-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 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.87, ALogP 4.91, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)N(C)c3ccc(OC)c(OC)c3)n2)c1
InChIKey: GASDLIQBZJYDIC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 2.03, HBA 8, HBD 0, PSA 91.6, QED 0.62
Compound (SMILES): O=c1c2ccccc2c(-c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)nn1C1CCCCCC1
InChIKey: QCSMFPADSUSFKX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 550.66, ALogP 6.38, HBA 8, HBD 1, PSA 107.81, QED 0.16
Compound (SMILES): NC(=O)N1CCC[C@H](CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: JNRAZSOUTJXRDN-QGZVFWFLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.54, ALogP 2.73, HBA 7, HBD 2, PSA 109.5, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)c3c(N)n[nH]c3n2)cc1
InChIKey: XIWRLCHTIRNUMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cc(-c2cc(-c3ccc(Br)cc3)nc3[nH]nc(N)c23)cc(OC)c1OC
InChIKey: XHQRTHFSQUICQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.31, ALogP 4.66, HBA 6, HBD 2, PSA 95.28, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: IOGULZVZXCDUKD-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 709.81, ALogP 4.7, HBA 11, HBD 5, PSA 194.95, QED 0.08
Compound (SMILES): CN(C)C1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cn23)C1
InChIKey: XXAOTCIAWNRMDY-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 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 390.45, ALogP 2.5, HBA 7, HBD 1, PSA 92.9, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2[nH]c(=O)n3C(C)C)cc1
InChIKey: PNROCVKVRSRTPH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full-length recombinant human PDE1A using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 1.11, HBA 9, HBD 4, PSA 128.53, QED 0.39
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1/C(N)=N/O
InChIKey: BUWKEFCPLBPYPS-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 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 267.29, ALogP 1.8, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4nc(C)c(C)nc4C)CC[C@]3(C)CC[C@]12C
InChIKey: UQFLTIKMDDAYFE-SUNMMQDUSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 583.82, ALogP 7.64, HBA 5, HBD 2, PSA 92.18, QED 0.38
Compound (SMILES): COc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccccc2)n3C)cc1
InChIKey: GQLKCPXQGXONTG-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 = 764.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 382.42, ALogP 3.63, HBA 5, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(C)C)cc5)n4)cc3n2)cnc1OC
InChIKey: UHAHZARPMJULFU-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 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 539.6, ALogP 4.66, HBA 10, HBD 2, PSA 124.79, QED 0.26
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)NCC)cc2)cc1)c1ccccc1
InChIKey: MIKWXLBWBBWUSP-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.55, ALogP 5.83, HBA 2, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: ZGPZLJHCLLSCMU-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 = 12040 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.31, ALogP 4.09, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\OCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: MTCHVZBUKUKYRO-XEFBYOCSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins by chemiluminescence assay
Measurement: IC50 = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 790.65, ALogP 5.69, HBA 8, HBD 3, PSA 149.09, QED 0.1
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: KSGXWZGQGXAWJM-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 497.6, ALogP 5.98, HBA 4, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CCC(NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)C(=O)OC
InChIKey: YKJBVHIMGZICBU-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 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.4, ALogP 2.41, HBA 8, HBD 2, PSA 124.75, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(C(C)C)cc3)CCC(=O)N12
InChIKey: LGWGGNARHRPTRD-CZXVKTRTSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 540.71, ALogP 5.49, HBA 3, HBD 1, PSA 72.96, QED 0.43
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(N)cc2)cc1)c1ccccc1
InChIKey: BTELUFYCBPAWCF-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 358.49, ALogP 5.66, HBA 2, HBD 1, PSA 46.33, QED 0.55
Compound (SMILES): COc1cc(Cl)c2c(=O)cc(-c3ccc(OC(C)C)cc3)oc2c1
InChIKey: YAXCEIKFCADAFH-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 = 65980 nM (pChEMBL 4.179999828338623)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(C#Cc4ccc(F)cc4)ncnc3n2C)cc1
InChIKey: ZVOKFSIMGWCMKW-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 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 384.41, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccccc4o3)c2C12CCC2
InChIKey: TYRLTYOOLQRXGO-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.41, ALogP 3.89, HBA 3, HBD 2, PSA 74.16, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BJOTWYIONLTUSR-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 680.77, ALogP 3.59, HBA 11, HBD 5, PSA 188.96, QED 0.12
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1F
InChIKey: FVPKQNJBZVXDJT-ZHUSSGSBSA-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 = 408.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 482.56, ALogP 5.75, HBA 6, HBD 1, PSA 83.11, QED 0.43
Compound (SMILES): Oc1ccc(O)c(/C=C/c2nc3ccccc3s2)c1
InChIKey: LWFRDDWJQUPCPJ-VMPITWQZSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Syn (unknown origin) in PBS at pH 7.4 incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.32, ALogP 3.88, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccc5)n4)cc3n2)cnc1OC
InChIKey: PMIQEXSRKJZAEE-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 481.52, ALogP 3.88, HBA 9, HBD 2, PSA 115.56, QED 0.34
Compound (SMILES): C=Cc1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: BFMJJIKPPAMPMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 422.85, ALogP 6, HBA 6, HBD 1, PSA 69.16, QED 0.41
Compound (SMILES): CN(C)CCNc1ncc(Cl)c(N2CC(C(=O)NCc3ccc(F)cc3F)C2)n1
InChIKey: ALMPYYUVDQUXFO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.88, ALogP 2.13, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): C=CC(=O)N(C)CCOc1ccccc1Oc1cccc2cc(C#N)ccc12
InChIKey: WLNNVBKTQQOUDW-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 < 10 nM (pChEMBL 8)
Descriptors: MW 372.42, ALogP 4.53, HBA 4, HBD 0, PSA 62.56, QED 0.57
Compound (SMILES): COc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(F)cc2)n3C)cc1
InChIKey: HLYQQXJSFZIKCC-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 = 482.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.41, ALogP 3.77, HBA 5, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1Cc1ccc(F)c(F)c1
InChIKey: WEKHUSPBCUGINX-RRPNLBNLSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 584.63, ALogP 5.71, HBA 7, HBD 1, PSA 105.59, QED 0.18
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CCCCC5)n4)cc3n2)cnc1OC
InChIKey: VLPZJYALZYAJMO-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 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.56, ALogP 4.14, HBA 9, HBD 2, PSA 115.56, QED 0.38
Compound (SMILES): O=C(CCOC1CC(Nc2cn[nH]c(=O)c2C(F)(F)F)C1)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIKey: CHETVACOVPHTEO-SLTAFYQDSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 562.47, ALogP 2.66, HBA 8, HBD 2, PSA 112.68, QED 0.52
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-CLJLJLNGSA-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 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): COc1ccc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)cc1
InChIKey: YATMYESPQRFXQF-YFVAEKQCSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 402.92, ALogP 2.84, HBA 4, HBD 2, PSA 75.79, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(C#Cc4ccc(C)cc4)ncnc3n2C)cc1
InChIKey: AXLCTHKAMXFYGB-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 = 355.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 396.45, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): c1ccc2c(c1)nc(-c1cocn1)n2Cc1ccncc1
InChIKey: MFPRVOIABBMJHP-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 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 276.3, ALogP 3.13, HBA 5, HBD 0, PSA 56.74, QED 0.58
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(Cn5cnc(C)c5)n4)cc3n2)cnc1OC
InChIKey: RWYIHTNRCHCINH-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 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 442.48, ALogP 3.5, HBA 10, HBD 1, PSA 104.28, QED 0.41
Compound (SMILES): O=c1[nH]c(COCCC2CCN(Cc3ccccc3)CC2)nc2c1cnn2C1CCCC1
InChIKey: HMNNGFZGSKJZAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 435.57, ALogP 4.05, HBA 6, HBD 1, PSA 76.04, QED 0.54
Compound (SMILES): Clc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: XEJOYWXISYDXMO-INIZCTEOSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.94, ALogP 2.58, HBA 8, HBD 2, PSA 84.43, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BJAASDUWICMFSA-TZIGXLGFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta by luminescent microplate reader method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1424.6
Compound (SMILES): O=C(CCl)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: BSBGCQDGMLJAGT-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.76, ALogP 3.18, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: SVMLFYKDVRYYOK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion pre-stimulated with PMA for 24 hrs followed by compound addition and measured after 30 mins by ELISA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.23, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): COc1cc(F)cc2oc(-c3ccc(OCC(C)C)cc3)cc(=O)c12
InChIKey: YJLAVQVNYZFWQU-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 = 36860 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.37, ALogP 4.64, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): O=C(Cn1nnc(-c2cccc(F)c2)n1)Nc1ccccc1
InChIKey: PUZBERGQBVQGCG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.29, ALogP 2.12, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(C(=O)NO)ccc21
InChIKey: WOSIZFRGHNAITJ-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 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 288.35, ALogP 1.68, HBA 5, HBD 2, PSA 70.39, QED 0.67
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccn5)n4)cc3n2)cnc1OC
InChIKey: QTNVQQAVPFTMLC-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 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 482.5, ALogP 3.27, HBA 10, HBD 2, PSA 128.45, QED 0.34
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: FJHAOQCFLAAAPR-GJZGRUSLSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 581.47, ALogP 2.11, HBA 9, HBD 1, PSA 119.11, QED 0.35
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(CCCCc5cc6c(=O)[nH]c(N)nc6[nH]5)s4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: NMUXGYFBHBUDHU-GGCSAXROSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to Folate receptor alpha in human KB cells assessed as dissociation constant
Measurement: Kd = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1186.49
Compound (SMILES): CNCc1ccccc1-c1csc([C@@H](C)Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: VQPBIVYJDGIVPF-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.57, ALogP 5.27, HBA 7, HBD 2, PSA 68.3, QED 0.39
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIKey: BNRPBVVUBLRPMJ-URLMMPGGSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.7, ALogP 5.96, HBA 7, HBD 1, PSA 105.59, QED 0.19
Compound (SMILES): O=C(NC1CC1)N1Cc2c(-c3cc4ccccc4[nH]3)n[nH]c2C12CCC2
InChIKey: FKPIBDDFVACHQS-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.42, ALogP 3.62, HBA 2, HBD 3, PSA 76.81, QED 0.66
Compound (SMILES): C=CCN1C[C@H](OC(=O)NCCc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: LPSPMYVAOZUORR-BJKOFHAPSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.64, ALogP 3.93, HBA 6, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): Cn1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cc2c(C#Cc3ccccn3)ncnc21
InChIKey: UMGQQCAAOCCNOC-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 = 2032 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): CCCCNC(=O)N1CCC(=O)N2[C@@H]([C@@H](C)CC)C(=O)N(Cc3cccc4ccccc34)C[C@H]12
InChIKey: YOIBADIHPPUWAC-CYSDGLOUSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 464.61, ALogP 3.97, HBA 3, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): C=CCN1C[C@H](OCCO)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: JMPUAGQQRFXFOX-ZWKOTPCHSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 424.51, ALogP 1.97, HBA 6, HBD 2, PSA 80.26, QED 0.47
Compound (SMILES): C=CS(=O)(=O)CCOc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: QIKYLHJXWILHGM-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.27, ALogP 4.59, HBA 5, HBD 0, PSA 76.39, QED 0.68
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2c(C#Cc3ccc(F)cc3)ncnc21
InChIKey: PFWXWUGMVBETTM-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 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.39, ALogP 3.76, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3c(Br)cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: OKAHMMJBDHAWJQ-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 528.42, ALogP 5.86, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): O=C(Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1)c1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3n2)c1
InChIKey: BBTDRPBKISKELY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 580.64, ALogP 5.38, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): O=C(NO)c1ccc2[nH]c(CNc3ccccc3)nc2c1
InChIKey: UEGMGFWAJADKSJ-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 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 282.3, ALogP 2.29, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3nc4ccccc4[nH]3)c2C12CCC2
InChIKey: NFXPLQRZKQFWRP-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.41, ALogP 3.02, HBA 3, HBD 3, PSA 89.7, QED 0.66
Compound (SMILES): Nc1c(NC(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)ccc(F)c1F
InChIKey: JDTZHUZPXHQHDW-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 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 631.64, ALogP 3.97, HBA 10, HBD 4, PSA 159.86, QED 0.22
Compound (SMILES): CCn1c(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)nc2ccccc21
InChIKey: DSFWFRCOKSWQKF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion pre-stimulated with PMA for 24 hrs followed by compound addition and measured after 30 mins by ELISA
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 385.78, ALogP 3.87, HBA 5, HBD 1, PSA 64.74, QED 0.74
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: KHFPPYNQEIFAFC-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 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.75, ALogP 4.38, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): C=CCN1CC[C@H](OCc2ccccc2)[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: PJTUVEVWHJIBQJ-RPWUZVMVSA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 470.59, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.45