lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CCc1cc(F)cc(F)c1
InChIKey: ZUAZJPLYYVHKFN-NAFADOBPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.51, ALogP 1.73, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c1NC(=O)[C@@]3(O)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2
InChIKey: IYWSJDFNYQWKPV-GRZFZBLLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to PKCdelta C1B domain (unknown origin) by competitive binding assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 455.6, ALogP 3.33, HBA 5, HBD 5, PSA 110.69, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3N(C)C)cc2)nc2cnccc12)C(N)=O
InChIKey: UEAZDZJZCAHIQA-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 450.55, ALogP 4.58, HBA 6, HBD 2, PSA 107.93, QED 0.43
Compound (SMILES): O=C1NCC/C(=N\Nc2ccccn2)c2c1[nH]c(Br)c2Br
InChIKey: SRKVYCDWNKZTOX-FBCYGCLPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 413.07, ALogP 2.88, HBA 4, HBD 3, PSA 82.17, QED 0.66
Compound (SMILES): COc1nsc(NC(CC(C)C)C(=O)N2CCCC2C(=O)O)n1
InChIKey: NLRGTDIOUKAAHH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to Cathepsin B (unknown origin) assessed as inhibition constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.42, ALogP 1.45, HBA 7, HBD 2, PSA 104.65, QED 0.77
Compound (SMILES): CCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: GTHQTJSZPKEEPF-FTTXPQLCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 648.21, ALogP 6.76, HBA 8, HBD 3, PSA 127.81, QED 0.11
Compound (SMILES): COc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1ccccc1F
InChIKey: XSXCKQXJIZWRIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 437.54, ALogP 4.99, HBA 6, HBD 1, PSA 60.61, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(OC)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: SIXNALKWXBSJOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 677.51, ALogP 5.65, HBA 9, HBD 2, PSA 151.84, QED 0.18
Compound (SMILES): O=C(Cc1cccc(F)c1)N(Cc1ccc(NS(=O)(=O)O)cc1)c1ccccc1
InChIKey: HTLSKTWXVGGDDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.46, ALogP 3.82, HBA 3, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-KKLWWLSJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccncc1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: QUVKNVWERFHPCO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 501.4, ALogP 4.03, HBA 5, HBD 2, PSA 115.26, QED 0.3
Compound (SMILES): O=C(Nc1ccc(O)cn1)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1
InChIKey: LUTGRGXXDHJUPS-MQMHXKEQSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of DES1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.82, ALogP 4.35, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(F)cc5)CC4)c3)n2)cn1
InChIKey: OIQWPSGFYFVEPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(/C=N/NC(=N)N)cc1.O=C(O)C(F)(F)F
InChIKey: QCWWEUWWKOKGQT-RCIYGFKVSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 336.37, ALogP 2.71, HBA 4, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: JPCZSMLELHCSAT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.49, ALogP 1.98, HBA 5, HBD 1, PSA 94.99, QED 0.71
Compound (SMILES): COC1=C(OC)C(=O)C(CCC(C)C)=C(C)C1=O
InChIKey: DTVYIYQKAUROMK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.31, ALogP 2.4, HBA 4, HBD 0, PSA 52.6, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIKey: QJLFACCQRZHHQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.95, ALogP 5.43, HBA 5, HBD 1, PSA 85.74, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1OC
InChIKey: GBXARUMXIOCKEG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.66, ALogP 4.14, HBA 8, HBD 2, PSA 102.6, QED 0.31
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2cccc(Cl)c2Cl)c1-c1ccccc1
InChIKey: UDPHMXNHWKSCCP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.29, ALogP 5.91, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccc1F
InChIKey: WIBGAALBOWXQTB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 291.33, ALogP 2.38, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIKey: TZUOEZBQUKEEEL-LLRYOLIBSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) using SPKRIAKRRS(CONH2) peptide as substrate assessed as SAH production incubated for 10 mins in the presence of SAM by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1148.4
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: QLMMDXYUIFMPSN-FYEZMLSJSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 322.35, ALogP 2.7, HBA 3, HBD 4, PSA 102.94, QED 0.34
Compound (SMILES): CC(O)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RFAHBZIBISXXTR-BCNBBXDVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 623.77, ALogP 2.75, HBA 8, HBD 3, PSA 106.61, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(Nc4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: DFQRZQIKCFZIPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 5.85, HBA 7, HBD 2, PSA 71.54, QED 0.34
Compound (SMILES): CCCCCCCCCCCCOC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OCCCCCCCCCCCC
InChIKey: GCYMTCXZDCOGSU-FZNHDDJXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 771.1, ALogP 7.63, HBA 9, HBD 4, PSA 158.8, QED 0.04
Compound (SMILES): CC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(C(F)(F)F)c3)c21
InChIKey: XEDJNMORJJJSML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 388.35, ALogP 4.14, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(C)CCOC
InChIKey: UBYUURHSHVCMGQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 634.78, ALogP 3.68, HBA 11, HBD 1, PSA 134.27, QED 0.16
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)CC)c1
InChIKey: DDNNDBMKUHXGOG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 618.78, ALogP 4.45, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): Clc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIKey: PWXUDDHFDFGYKZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 using L-tryptophan as substrate by methylene blue dye based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 305.79, ALogP 4.98, HBA 1, HBD 1, PSA 16.13, QED 0.41
Compound (SMILES): O=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(Cl)cc1
InChIKey: MQKLNYQHAYAHME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 484.94, ALogP 5.32, HBA 6, HBD 1, PSA 90.02, QED 0.34
Compound (SMILES): Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)[nH]c(=O)n3CC2CCOCC2)c(C)c1
InChIKey: RZXJZXXYHNBHNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of transactivation of Gal4-tagged RORgamma (unknown origin) transfected in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.62, ALogP 4.22, HBA 5, HBD 1, PSA 84.4, QED 0.56
Compound (SMILES): NS(=O)(=O)c1nccc(-c2ccccc2)c1-c1nn[nH]n1
InChIKey: YVJCYRYVQKBMEG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 302.32, ALogP 0.58, HBA 6, HBD 2, PSA 127.51, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC)C(=O)NCC(=O)N[C@H](CO)C(=O)COCC(=O)NCCCOCCOCCOCCCN
InChIKey: APZLZDDAQPRGHC-ZYIRWWKFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1154.52
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccc5[nH]ccc5c4)c4cn[nH]c4n3)cc2)CC1
InChIKey: OMTVOJFWRBBVMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.53, ALogP 4.07, HBA 7, HBD 4, PSA 100.79, QED 0.33
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)OCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C
InChIKey: MPKRDHKKGAKRPV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.97, ALogP 6.44, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(C5CC5)cc4)n3)ccc12
InChIKey: AHKYKUFUNGWLGF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.45, ALogP 4.07, HBA 8, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): C[C@H]1CN(C)C[C@H](C)N1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: JPPAZZGREKQIKI-KBPBESRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 615.04, ALogP 2.7, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using as phenacetin substrate assessed as reduction in O-deethylation of phenacetin incubated for 5 mins in presence of beta-NADPH by LC-MS/MS analysis
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1439.82
Compound (SMILES): Cc1cc(C)n(CCCCC[S@+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: POQMHHDKXWTFHB-HKBQPEDESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human THP-1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.59, ALogP 5.54, HBA 4, HBD 1, PSA 69.56, QED 0.28
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=O
InChIKey: MMFSTZXXFVVGLA-PKOBYXMFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.85, ALogP 4.12, HBA 2, HBD 1, PSA 56.41, QED 0.68
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 >= 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(Cc2ccccc2)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: JFARYPUBWWAROC-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 581.67, ALogP 8.92, HBA 7, HBD 0, PSA 83.95, QED 0.21
Compound (SMILES): Cn1c(NC2CCN(CCc3ccc(C(=O)N4CCNCC4)cc3)CC2)nc2ccccc21
InChIKey: MHPIXXFVAVYYMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.6, ALogP 2.74, HBA 6, HBD 2, PSA 65.43, QED 0.61
Compound (SMILES): CCCc1c(F)c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIKey: JCQRJIYNJGYHOZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 523.64, ALogP 4.85, HBA 9, HBD 1, PSA 97.53, QED 0.37
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(Cl)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GFMAXHVMVVEZMW-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 623.28, ALogP 6.49, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C)nn(C)c3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: YXFNNHJWPFANTQ-OALUTQOASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 556.6, ALogP 3.02, HBA 10, HBD 3, PSA 155.21, QED 0.31
Compound (SMILES): CCCCn1c2cc(OCc3cn(Cc4ccccc4Cl)nn3)ccc2c2ccnc(C)c21
InChIKey: DYUMLJSVYXOUAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.98, ALogP 6.17, HBA 6, HBD 0, PSA 57.76, QED 0.28
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34CO[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: PZDHVNJOMAZQFF-LXHROKJGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.89, ALogP 1.36, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: QNBAIHHXGHLDGN-IFOJLSRYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase (unknown origin) using heparan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 704.81, ALogP 5.32, HBA 12, HBD 6, PSA 209.51, QED 0.06
Compound (SMILES): COc1cccc2c(C(=O)N[C@H]3CCN(c4ccc(C)cc4)C3)c[nH]c12
InChIKey: GMGMKERXGPBQDO-HNNXBMFYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 by TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.43, ALogP 3.49, HBA 3, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(S(C)(=O)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(-c4cc5ccccc5o4)c3)CC1=O)C2=O
InChIKey: AIJOWSBBALFWRH-ITNZDWJRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 838.43, ALogP 5.49, HBA 8, HBD 3, PSA 158.13, QED 0.2
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(-c2nn(C)c(=O)[nH]c2=O)cc1Cl
InChIKey: UWCDKSRVNKDYSW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.29, ALogP 3.13, HBA 7, HBD 1, PSA 94.68, QED 0.52
Compound (SMILES): C/C1=C\C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: ONEKFAPECJXSTI-CTIOIPOASA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs by Promega reporter rene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 368.81, ALogP 2.76, HBA 6, HBD 3, PSA 104.06, QED 0.61
Compound (SMILES): O=C(Nc1nnn[nH]1)C1c2ccccc2OC2C=CC=CC21
InChIKey: MEFDXVJUTKLMFA-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 295.3, ALogP 1.43, HBA 5, HBD 2, PSA 92.79, QED 0.87
Compound (SMILES): O=S(=O)([O-])c1cc(I)ccc1/C=C/c1ccc(I)cc1S(=O)(=O)[O-].[K+].[K+]
InChIKey: OQPOCTJWFVNXTQ-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 592.17, ALogP 3.56, HBA 4, HBD 2, PSA 108.74, QED 0.32
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc3ccccc23)C(C)C)CC1
InChIKey: VXRMYHCWMSBVKB-WEZIJMHWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 655.8, ALogP 4.03, HBA 6, HBD 3, PSA 137.15, QED 0.18
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: PNZRVUNLSZGZSV-SFHVURJKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 579.25, ALogP 3.69, HBA 5, HBD 4, PSA 120.52, QED 0.3
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1C(F)(F)F
InChIKey: IVZHITSFSGQKAA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 374.3, ALogP 3.62, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: SGWUMXOWOUGLMJ-NSOVKSMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiroperidol from rat D2L receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 546.83, ALogP 6.05, HBA 6, HBD 2, PSA 65.62, QED 0.29
Compound (SMILES): C=C1C(O)CCC2C1(C)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIKey: QLIQMMRUUKMPEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based ELISA
Measurement: IC50 = 12.82 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.46, ALogP 3.34, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=c1nc(Cn2nnc(-c3ccccc3Cl)n2)[nH]c2sc3c(c12)CCC3
InChIKey: QUSMQAUSFSPQAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.85, ALogP 2.83, HBA 7, HBD 1, PSA 89.35, QED 0.59
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(F)c3)n2)cc(N2CCCC2=O)c1
InChIKey: ZWTAWOULBWHGOO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.49, ALogP 3.26, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OCCF)nc4n23)c1
InChIKey: UKIKPPWRGOSMCX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using [3H]-cAMP as substrate incubated for 30 mins by radiometric based liquid scintillation analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.43, ALogP 4.31, HBA 7, HBD 0, PSA 74.43, QED 0.4
Compound (SMILES): N[C@@H](CCn1cc(C2CCCCC2)nn1)Cc1cc(F)c(F)cc1F
InChIKey: YYLDMRXQKLZFDX-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.4, ALogP 3.7, HBA 4, HBD 1, PSA 56.73, QED 0.81
Compound (SMILES): CN1CC[C@@]2(CN=C(N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)O2)C1
InChIKey: RNDHACKHHYZMOV-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.45, ALogP 3.23, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IQCHKGDJZDQALH-MLJDGYFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.52, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIKey: IWSGKWLJZBEPNR-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.55, ALogP 3.04, HBA 8, HBD 3, PSA 119.59, QED 0.44
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CC(C)(C)O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: GSUVXMAGUFPWQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 384.52, ALogP 3.11, HBA 5, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): C[C@]12CC[C@H](O)CC1CCC1=C3CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CCC12
InChIKey: FVBAPMCXGZOAKN-FOHYOYHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.52, ALogP 5.19, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): c1cnc(SCCCN2c3ccccc3Sc3ccccc32)nc1
InChIKey: XIZAZBMWVPAVPH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 4543 nM (pChEMBL 5.340000152587891)
Descriptors: MW 351.5, ALogP 5.26, HBA 5, HBD 0, PSA 29.02, QED 0.36
Compound (SMILES): O=c1c2cncn2c2ccccc2n1Cc1cncnc1
InChIKey: LJXDYPITZRPEJE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 277.29, ALogP 1.49, HBA 6, HBD 0, PSA 65.08, QED 0.56
Compound (SMILES): NC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: IZHMXUHYBIGHNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.91, ALogP 5.56, HBA 4, HBD 1, PSA 76.51, QED 0.43
Compound (SMILES): C#CC1=C(SCC(=O)c2ccccc2)NC(C)=C(C(C)=O)C1c1cccs1
InChIKey: RIPWSCHPTJQUJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 393.53, ALogP 4.76, HBA 5, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MGELDFIERRFNMO-NUPWIAGZSA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE expressed in insect cells by fondaparinux assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1675.74
Compound (SMILES): Cc1cc(C(=O)/C(=N/Nc2c(F)cccc2F)C(=O)O)no1
InChIKey: SPPVYOBVJKNFDH-BOPFTXTBSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of C-terminal 6His-tagged recombinant Staphylococcus aureus SrtA with 1 to 59 residues truncated from N-terminus expressed in Escherichia coli BL21 (DE3) using dabcyl-QALPETGEE-edans as substrate preincubated for 1 hr followed by substrate addition and measured for 1 hr by FRET assay
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 309.23, ALogP 2, HBA 6, HBD 2, PSA 104.79, QED 0.38
Compound (SMILES): O=c1c2c(Cl)ncn2c2ccccc2n1Cc1ccccn1
InChIKey: ZLLRNHZUVNVZMO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.74, ALogP 2.75, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccc(-c4ccccc4)cc3)cc2n1Cc1ccccc1
InChIKey: HZTMSGRSAXILDJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.61, ALogP 6.68, HBA 5, HBD 2, PSA 68.76, QED 0.26
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(CSCCC(C)C)c1-c1ccccc1
InChIKey: YZHMRCSWPGLSMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.48, ALogP 5.17, HBA 4, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: BGZOWQGJIQJZCF-YTIHOSAGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 548.58, ALogP 4.44, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)CF)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: XWOAPZNBPKSOIL-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 565.64, ALogP 8.58, HBA 7, HBD 0, PSA 83.95, QED 0.21
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccc(C)cc2CNC(=N)NC1=O
InChIKey: OJYQSMCBEZPEOF-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 578.76, ALogP 4.35, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): CCCCNc1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: GRUYGCKTBSHKKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.53, ALogP 6.01, HBA 7, HBD 3, PSA 115.03, QED 0.17
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccccc2)c(-c2ccccc2)c2n1CCC2
InChIKey: WIPNTYCUMGNXKO-BUHFOSPRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.4, ALogP 4.87, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl
InChIKey: NFAGOVIQVGGRKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.85, ALogP 5.71, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CN(C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: JHEXVKPATGVXEL-BYPYZUCNSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 176.17, ALogP -1.3, HBA 3, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): Fc1ccc(Cl)c(Sc2n[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIKey: FCLVBOUURHAHBG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly Tyrosine peptide as substrate in presence of ATP incubated for 90 mins by Z-LYTE assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.37, ALogP 5.34, HBA 6, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): COc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIKey: OQUCGPHNMWBDDN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 using L-tryptophan as substrate by methylene blue dye based analysis
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 301.37, ALogP 4.33, HBA 2, HBD 1, PSA 25.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncccc3c2)C1
InChIKey: XOPWYQFJXUSXOB-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.53, ALogP 3.49, HBA 6, HBD 1, PSA 92.26, QED 0.53
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)N[C@H]1CCOC1=O
InChIKey: FXZBBSXWYLIHJM-QUZHSLKNSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 46820 nM (pChEMBL 4.329999923706055)
Descriptors: MW 433.29, ALogP 3.73, HBA 5, HBD 2, PSA 84.5, QED 0.4
Compound (SMILES): CN1CCN(CCCOc2cccc3ccccc23)CC1
InChIKey: UMAVHQYYCPAJTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 284.4, ALogP 2.86, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(F)cc2)cc2cccnc21
InChIKey: YLUUQBLCXRNNCF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at EGFP-tagged human AhR transfected in HEK293 cells assessed as induction of nuclear translocation incubated for 45 mins by fluorescence based assay
Measurement: EC50 = 0.468 nM (pChEMBL 9.329999923706055)
Descriptors: MW 297.29, ALogP 2.32, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@]12Cc1ccccc1CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C2=O
InChIKey: BHXKXFKXYLMONI-BUCGATJHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at B2 bradykinin receptor (unknown origin)
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1250.46
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: SALBWRZBOYBZKM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.84, ALogP 5.26, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN3CCOCC3)c2C)c1
InChIKey: FASMPXMQECOSMV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 537.66, ALogP 4.24, HBA 9, HBD 1, PSA 99.97, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: IAJUDDNMGIAOGZ-OLDNPOFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 926.14, ALogP -4.18, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCC1
InChIKey: INGUFCFYFAWDHN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 556.71, ALogP 4.81, HBA 8, HBD 1, PSA 106.58, QED 0.25
Compound (SMILES): CC1(C)CCc2c(sc3nc(CO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIKey: MTNSXGOLEYKZOO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.54, ALogP 3.25, HBA 7, HBD 1, PSA 82.7, QED 0.69
Compound (SMILES): N#Cc1ccc(CCc2ccc(C#N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: CNBXZDOOFZBWCD-UHFFFAOYSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.41, ALogP 1.71, HBA 6, HBD 2, PSA 156.32, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(=O)c3cncn3c3ccccc32)cc1
InChIKey: SYAKZEXRPVIUIO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 305.34, ALogP 2.71, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=C(CCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O)NC1CCCCC1
InChIKey: KYIKQBQGZCLFPP-UHFFFAOYSA-N
Target: Immunoglobulin superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5DX21
Assay: Binding affinity to recombinant human VSIG3 (23 to 241 residues extracellular binding domain expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by microscale thermophoresis analysis
Measurement: Kd = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 456.61, ALogP 3.39, HBA 6, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCC2N1CCCC1
InChIKey: PUEQNBHYHQKBQD-YORHAQRYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.68, ALogP 5.87, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)Cn2nnnc2N1C
InChIKey: SYBREUXDFGUGFR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.35, ALogP 1.22, HBA 7, HBD 2, PSA 104.62, QED 0.73