lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCCC(=O)NO)c(F)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WJUCMWBVKVBFBU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 522.62, ALogP 5.7, HBA 6, HBD 3, PSA 89.05, QED 0.15
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)O[C@@H]6CCOC6)CC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: LXRMIEAQCVCXPB-HRYLBOCVSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 628.71, ALogP 1.57, HBA 13, HBD 3, PSA 196.91, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2ccccc2)[C@@H]1c1ccccc1
InChIKey: DKORDAWMTLHVGK-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.56, ALogP 5.15, HBA 4, HBD 2, PSA 70, QED 0.5
Compound (SMILES): CNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DZYVUIHJCIKWEG-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1004.29
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ncccn4)CC3)nc12
InChIKey: JAIDCXAXNMMWJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 30020 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.49, ALogP 2.55, HBA 7, HBD 1, PSA 74.25, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)NCCOCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: LHIDSOATPXDEQK-WTVRQNNWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1224.55
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ncc(-c2ccccc2)o1
InChIKey: WARLNZLXXOLBAP-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.3, ALogP 3.66, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)c2ccc(-n3[se]c4ccccc4c3=O)cc2)C(=O)N[C@@H](CCN)C(=N)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: ILSQNUIYEZJOJC-ZOWDERHGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1306.45
Compound (SMILES): O=c1cc(-c2ccc(N3CCCNCC3)cc2)oc2c(OC3CCCCC3)c(O)cc(O)c12
InChIKey: CCURGSCLBDTMKT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 450.54, ALogP 4.38, HBA 7, HBD 3, PSA 95.17, QED 0.54
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: BPFDTCRHIJSCEB-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 463.46, ALogP 6.78, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-n1c(COC2CCC2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1O
InChIKey: YKLFHTIKIYLZDM-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 505.57, ALogP 3.65, HBA 8, HBD 1, PSA 103.12, QED 0.5
Compound (SMILES): Cc1ccc(C)c(OC2=CC(=O)c3ccncc3C2=O)c1
InChIKey: AUHQMEWXORXUME-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR assessed as inhibition constant in presence of NADPH
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 279.3, ALogP 3.04, HBA 4, HBD 0, PSA 56.26, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cnoc2)cc1Cl
InChIKey: YFDVPRRBRNGAQH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.17, ALogP 5.09, HBA 4, HBD 2, PSA 75.36, QED 0.69
Compound (SMILES): CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1
InChIKey: FLGREYLWZUTSOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 672.68, ALogP 5.96, HBA 10, HBD 1, PSA 95.83, QED 0.23
Compound (SMILES): Cl.O=C1C=C(Nc2ccccc2N2CCNCC2)C2=NS(=O)(=O)c3cccc1c32
InChIKey: RVXKOLGQSWIVHC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Dabcyl-KLSAVLQSGERKM-Edans as substrate assessed as inhibition constant measured for 30 mins by fluorimetry based microplate reader analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.46, ALogP 1.78, HBA 6, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(C)c4F)cc3c21
InChIKey: XJNQKQLEGLIVNC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.58, ALogP 3.43, HBA 7, HBD 1, PSA 84.63, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IPCOKIQQQVGBQN-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 561.44, ALogP 1.89, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccccc2)CC1
InChIKey: DPXUVGXTMKQYGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 418.54, ALogP 3.88, HBA 4, HBD 2, PSA 66.37, QED 0.64
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OCCCN4CCCCC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: WWVGTCOGPRKXNZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 632.18, ALogP 6.14, HBA 7, HBD 1, PSA 90.48, QED 0.18
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
InChIKey: ICGMHRGRBDFTOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 971.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.45, ALogP 2.63, HBA 7, HBD 1, PSA 145.84, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
InChIKey: FFOVHTBAXFHJMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 1795.3 nM (pChEMBL 5.75)
Descriptors: MW 335.72, ALogP 3.59, HBA 6, HBD 3, PSA 87.5, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3)co2)cc1
InChIKey: BOFFROCKPXQEEH-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.34, ALogP 5.48, HBA 3, HBD 1, PSA 38.06, QED 0.67
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-n5ccnc5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: JAFLZIZRXOKUOC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 228.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.07, ALogP 3.12, HBA 10, HBD 2, PSA 120.02, QED 0.31
Compound (SMILES): CCCCN(CCCc1c[nH]c2ccccc12)CCC1CCCCCC1
InChIKey: SLKJYPXPCOVIKY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 354.58, ALogP 6.56, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIKey: DQLDULIEUKHCJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of NanoLuc-tagged ABL1 wild type (unknown origin) expressed in HEK293 cells by NanoBRET TE assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 528.62, ALogP 7.7, HBA 6, HBD 2, PSA 93.96, QED 0.24
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: GIBYRJLRSLPQGP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 472.55, ALogP 3.21, HBA 8, HBD 4, PSA 120.09, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ncc2ncn(-c3ccc(C#N)cc3)c2n1
InChIKey: SSZIHPTWVQZXAO-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.44, ALogP 4.58, HBA 7, HBD 1, PSA 103.21, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[C@H](COC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: KPRUVEINTVHQQG-XJPVBFIYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1969.33
Compound (SMILES): CC(C)(C)c1cccc(C#N)c1OCC(=O)Nc1ccc(O)cc1
InChIKey: VKGWHNRIOPYZTC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to recombinant NAMPT (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 324.38, ALogP 3.58, HBA 4, HBD 2, PSA 82.35, QED 0.84
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1
InChIKey: VFCRMLIPZXPGDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 800.76, ALogP 5.12, HBA 13, HBD 2, PSA 145.78, QED 0.18
Compound (SMILES): C=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIKey: UUAYMHMIDIKRCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.51, ALogP 2.45, HBA 6, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): CCc1cc2ncc(CN3CCc4cc(/C=C/C(=O)NC)ccc4C3)cc2[nH]c1=O
InChIKey: YYUSEXNQXFAVSQ-FNORWQNLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 402.5, ALogP 2.8, HBA 4, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: YAAQQGFFRHANNZ-VIZOYTHASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.32, ALogP 1.81, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3ccc(Cl)c(Cl)c3)cc2)c1
InChIKey: VQLNZLORMRCVCA-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by SpectraMax 340 microplate reader Analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.29, ALogP 7.31, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc(F)c1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: USXHQPFJEGEAAM-SFTDATJTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.48, ALogP 3.61, HBA 3, HBD 2, PSA 81.99, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)cc3)[n+]([O-])n2c1
InChIKey: DNMSPEWICLLTFZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 304.15, ALogP 2.71, HBA 3, HBD 0, PSA 44.24, QED 0.51
Compound (SMILES): O=C(O)c1cc(F)cc2[nH]c(-c3ccc(-c4ccc(NC(=O)C5CC5)cc4F)cc3F)nc12
InChIKey: AVKYAYUOCMORAK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 451.4, ALogP 5.36, HBA 3, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)c1
InChIKey: POJUEDOYWGORPH-RUZDIDTESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.61, ALogP 3.01, HBA 5, HBD 4, PSA 143.38, QED 0.25
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)c(C)cn1
InChIKey: SSHUXJONDGHEDC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 3223 nM (pChEMBL 5.489999771118164)
Descriptors: MW 487.56, ALogP 2.93, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): COc1ccc(C(=O)CCCN2CCC(O)(c3ccc(F)cc3)CC2)cc1
InChIKey: ZBRYOPJFNWOYIQ-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 371.45, ALogP 3.78, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(C)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: KMJIXSSFAZBHTQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 423.49, ALogP 3.94, HBA 7, HBD 1, PSA 97.23, QED 0.45
Compound (SMILES): COC1=CC(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)=CC(OC)C1CNCCCCCCC(=O)NO
InChIKey: NIJORMUROXRUCH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.7, ALogP 5.05, HBA 8, HBD 3, PSA 107.51, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccccc2OC(F)(F)F)CC1
InChIKey: OLYRSNOVUBOOFY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 577.49, ALogP 5.67, HBA 7, HBD 0, PSA 84.59, QED 0.27
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3cccnc32)cc1
InChIKey: APBRAGFELHFECV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: FXDKQASVFHPYLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 625.73, ALogP 5.23, HBA 11, HBD 3, PSA 135.89, QED 0.08
Compound (SMILES): CCN(c1cc(-c2ccc(OCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OFLADKRRSZHEFK-SJARJILFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 943.61, ALogP 9.38, HBA 11, HBD 3, PSA 155.83, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GLUMMCOCXKEXSG-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1191.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: BIJSDGADEZEMHH-DLXWRWKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1066.18
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QCTMVDQWYGRUJK-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 308.3, ALogP 1.75, HBA 6, HBD 2, PSA 84.84, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c([N+](=O)[O-])c1
InChIKey: FGDPMXRJRHRZPX-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 23.92 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.48, ALogP 5.4, HBA 5, HBD 1, PSA 88.37, QED 0.46
Compound (SMILES): COc1ccc(-c2ccco2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: NAHITJUDEMSYHH-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.47, ALogP 3.67, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1C
InChIKey: IVXHWDNGXJNOOV-LDADJPATSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 400.43, ALogP 5.12, HBA 4, HBD 2, PSA 103.33, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cc4ccc(Oc5cnc(-c6nc(-c7ccc(C(F)(F)F)cc7)no6)cn5)cc4n3C)CC2)cc1
InChIKey: LWFADWXBTLHNRJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 669.66, ALogP 6.46, HBA 10, HBD 0, PSA 111.64, QED 0.18
Compound (SMILES): CNC(=O)Cn1c(=O)[nH]/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIKey: XAGVUVLRKSMPAA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 10-His-tagged SARS-CoV-2 3CL protease (1 to 306 residues) expressed in Escherichia coli BL21(DE3) using Dabcyl-KTSAVLQSGFRKME-[Edans]-NH2 fluorogenic peptide as substrate incubated for 3 hrs by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 507.86, ALogP 1.32, HBA 8, HBD 2, PSA 119.07, QED 0.4
Compound (SMILES): C[C@@H]1NC(=O)c2cc(N3CCOC[C@H]3C)nn2[C@@H]1C1CC1
InChIKey: NUYGXECMOMXYHE-BFVZDQMLSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.37, ALogP 1.19, HBA 5, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): COc1ccccc1C1NCCc2c1[nH]c1ccc(O)cc21.Cl
InChIKey: DASNTQFTSUTRBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 294.35, ALogP 3.12, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(/C=C3/Cc4ccccc4C3=O)ccc2O)CC1
InChIKey: SZYMBAJALOOUCM-JWGURIENSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.54, ALogP 4.55, HBA 5, HBD 1, PSA 53.01, QED 0.59
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: YFBGUHBSUBUYSQ-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.47, ALogP 4.99, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): CC(C)CCOc1ccc(-c2nccc(C(=O)O)n2)cc1C#N
InChIKey: PXZNVNZEGWNOKM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 311.34, ALogP 3.14, HBA 5, HBD 1, PSA 96.1, QED 0.88
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC(C)CC1
InChIKey: PBOPGTHEWXSYED-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.43, ALogP 2.47, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: WXZAVUGDTXCGLW-MHWRWJLKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR (unknown origin) expressed in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 539.65, ALogP 6.73, HBA 5, HBD 0, PSA 73.64, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: IRLRGBUCUIJYPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 364.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 856.86, ALogP 4.77, HBA 14, HBD 5, PSA 199.46, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)CCC(=O)O)C(=O)O
InChIKey: BHQPNPOZCUISSC-FQSNAZRASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 847.01, ALogP -4.17, HBA 13, HBD 15, PSA 409.39, QED 0.01
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccc(Cl)cc2)c1
InChIKey: VLLIRJGICJWIFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 215.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 523.97, ALogP 8.43, HBA 6, HBD 2, PSA 62.73, QED 0.23
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: AHWYXQOZGKLVRS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 465.94, ALogP 5.56, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2=O
InChIKey: RTUYPTJYSVBXGS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.49, ALogP 5.84, HBA 5, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1
InChIKey: HGABYPLXBWLABT-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.47, ALogP 2.42, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): Cn1c(CN2CCC(c3nc(OCc4ccc(Cl)cc4F)ncc3F)CC2)nc2ccccc21
InChIKey: FCFRZXHZSYIILV-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in presence of BETP by BETP sensitized time-resolved fluorescence assay
Measurement: EC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 483.95, ALogP 5.25, HBA 6, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1
InChIKey: DFRFDWCNYHPXSN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 386.5, ALogP 3.13, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)cc2)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IVDHJXYKPYVJIX-WJTALUEHSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 818.79, ALogP -0.64, HBA 17, HBD 10, PSA 290.91, QED 0.06
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-GJQNQZCXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2Cl)c1
InChIKey: KWSKFQACJLAHKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR expressed in sf9 insect cells using poly(Glu, Tyr) sodium salt (4:1, Glu:Tyr) as a substrate measured after 40 mins by Kinase-Glo reagent based luminescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.94, ALogP 6.69, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): CCCCc1sc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PUFYXWIGWUMVJU-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.24, ALogP 9.76, HBA 5, HBD 1, PSA 64.94, QED 0.16
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(F)(F)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: GZYVOINWLCLXNA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 435.48, ALogP 5.38, HBA 6, HBD 3, PSA 81.76, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1cc(Br)cc2[nH]ncc12
InChIKey: NMEMXQPAMKMVJY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 38950 nM (pChEMBL 4.409999847412109)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): O=C(COc1ccc(Cl)c2ccccc12)Nc1ncccc1O
InChIKey: MPYGMEDLQFUDRB-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 328.75, ALogP 3.61, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): CC(C)c1csc2nc(Cl)nc(NCc3ccc(O)cc3)c12
InChIKey: SBAPXTZIUQEPCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 333.84, ALogP 4.79, HBA 5, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: WRAUNQDBTKBZLT-HOTGVXAUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 417.14
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCNC43)CC2)nc1
InChIKey: JMPOHTPVCKISQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.5, ALogP 2.27, HBA 6, HBD 2, PSA 84.29, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC4CCCC4)c23)c1
InChIKey: GTJOOUOTNBYQHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.65, ALogP 5.49, HBA 6, HBD 2, PSA 86.38, QED 0.31
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc1O
InChIKey: YEMHKGYWWOEMDT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 389.43, ALogP 4.16, HBA 5, HBD 4, PSA 94.48, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn1cncn1)c1ccccc1
InChIKey: NCYYUPQAOFTNFI-FPOVZHCZSA-N
Target: Squalene epoxidase ERG1 (SINGLE PROTEIN), Candida albicans
UniProt: Q92206
Assay: Inhibition of SE in Candida albicans ATCC SC5314 incubated for 30 mins using squalene as substrate in presence of NADPH by spectrophotometer analysis
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.51, ALogP 2.36, HBA 7, HBD 2, PSA 107.37, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccccc4)cc3F)c2cc1OC
InChIKey: JJCRUNZWLCXEFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 513.53, ALogP 5.91, HBA 8, HBD 2, PSA 99.53, QED 0.27
Compound (SMILES): C/C(=C\c1ccc2ccccc2c1Cl)C(=O)Nc1ccc(F)cc1C(=O)O
InChIKey: GJZZDJSPAKQASB-ZRDIBKRKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotate as substrate and UQ0 as co-substrate by DCIP dye based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.81, ALogP 5.37, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DHFYYEXCPZRBPY-HAYJATOASA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1224.55
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCC3=C(C2)C(=O)N(Cc2ccc(C(=O)Nc4ccccc4N)cc2)C2=NCCN23)o1
InChIKey: ZGFHPIUMAKUOSR-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 550.62, ALogP 3.64, HBA 7, HBD 2, PSA 124.48, QED 0.36
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2C[C@H](O)CN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: FAQDVYGMYVIYHD-YJBOKZPZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC(=O)N(C)C1)C2
InChIKey: CEPWICKCWXPROW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.5, ALogP 2.05, HBA 7, HBD 0, PSA 93.45, QED 0.57
Compound (SMILES): O=C(CNCc1cccc(Cl)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: LYNRYBQTVXOPCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.98, ALogP 6.82, HBA 8, HBD 3, PSA 114.2, QED 0.16
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)c2cc1OC
InChIKey: NUOOEVOLBXMYJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 563.63, ALogP 5.74, HBA 9, HBD 2, PSA 108.76, QED 0.22
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4ccc(C#N)cc4)cc3Cl)c2=O)n[nH]c1=O
InChIKey: IJJGBUBWKDGGJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.85, ALogP 4.32, HBA 7, HBD 1, PSA 105.7, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: GUXJNJORIXUBRE-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.47, ALogP 2.77, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): Nc1nc(Nc2ccc(CNC(=O)CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: HHLKXRVRLAEGAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 685.75, ALogP 3.32, HBA 12, HBD 5, PSA 202.15, QED 0.1
Compound (SMILES): COC1CN([C@H]2CC[C@H]([C@@H](C)c3sc4c(c3C)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CCC4)CC2)C1
InChIKey: AGTKUHSJKOLBGH-CEMLEFRQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 511.73, ALogP 4.94, HBA 5, HBD 1, PSA 65.64, QED 0.6
Compound (SMILES): NC(=O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BTMLCSYAKDMZTR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 362.41, ALogP 1.35, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CO)c(F)c3)c2)CC1
InChIKey: FQLCVDCDDCIBQS-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 652.79, ALogP 3.25, HBA 6, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): COCCCOc1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccoc12
InChIKey: GGIYFKIWUMFKGU-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.46, ALogP 2.33, HBA 6, HBD 1, PSA 73.17, QED 0.66
Compound (SMILES): Cc1cc(CCc2c(C)c3ccc(N)cc3n(C)c2=O)cc(C)c1O
InChIKey: IBVQNQCIWCRXMX-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 336.44, ALogP 3.54, HBA 4, HBD 2, PSA 68.25, QED 0.72