lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccncc4)c(C)c3c2)CC1
InChIKey: ZBGVVAPPHFFRLH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCCCCCCCCN)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYISACLCJAQEKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.54, ALogP 1.69, HBA 5, HBD 4, PSA 131.31, QED 0.25
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccccn3)CC2)s1
InChIKey: OAHROOCMJVPGHD-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.47, ALogP 1.25, HBA 7, HBD 2, PSA 90.46, QED 0.79
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ZUUPIXTWGWWQGK-AZUAARDMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate incubated for 30 mins and measured by microplate reader method
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 559.72, ALogP -0.48, HBA 6, HBD 11, PSA 260.97, QED 0.07
Compound (SMILES): CCN(c1cc(-c2ccc(OCCNC(=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: KAIWKTWZDNHUSW-WBCKFURZSA-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 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 915.56, ALogP 8.6, HBA 11, HBD 3, PSA 155.83, QED 0.09
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(N2CCNCC2)cc1
InChIKey: JBNHQJVJLARADC-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.94, ALogP 5.05, HBA 4, HBD 3, PSA 56.4, QED 0.54
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CCC(C)C)cc1
InChIKey: DMOAIGPIPAOVKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 546.76, ALogP 7.36, HBA 5, HBD 1, PSA 76.46, QED 0.23
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOC[C@H]3CO)nc(N3CCOCC3)n2)cn1
InChIKey: BCEYGOFNIRKGDZ-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.43, ALogP 1.17, HBA 9, HBD 2, PSA 109.86, QED 0.72
Compound (SMILES): Fc1cccc(CNc2nc(Nc3cccc(N4CCOCC4)c3)ncc2Cl)c1
InChIKey: OVMRYWOMXRVZON-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.88, ALogP 4.46, HBA 6, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cc1
InChIKey: BUAQDQOVNQEOAY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.45, ALogP 3.97, HBA 3, HBD 1, PSA 59.22, QED 0.9
Compound (SMILES): CCCN1CCN(c2cccc(C3CN(C)CCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: CLWPAPPLOVGZLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.6, ALogP 3.84, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: BNPMLGWISKFZPR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.25, QED 0.72
Compound (SMILES): Brc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: WJXHRFTUOOARPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.42, ALogP 5.25, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-n4cnc(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: GGKMTJKMGZTJPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.45, ALogP 3.25, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): Nc1cccc2c1CCNC2c1ccccc1
InChIKey: SJAZZYOCOXNSIX-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 224.31, ALogP 2.5, HBA 2, HBD 2, PSA 38.05, QED 0.73
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCCC4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
InChIKey: LAAPDJWGKNKYCK-VWERMSHESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 679.79, ALogP 6.37, HBA 7, HBD 1, PSA 118.66, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3[nH]ccc23)[C@H]2C=C[C@@H]1C2
InChIKey: PBYFTEQMYYKIPS-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.54, ALogP 3.03, HBA 6, HBD 4, PSA 129.03, QED 0.42
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
InChIKey: FRHAUEWLDCMDAJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1179.08
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCC(=O)NO)c3)c2n1
InChIKey: RBVNSTORMBQZHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.47, ALogP 3.16, HBA 9, HBD 3, PSA 141.32, QED 0.2
Compound (SMILES): [O-][n+]1c(-c2cccnc2)nc2ccccn21
InChIKey: HAYKOAYFWFXAQJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.03, HBA 4, HBD 0, PSA 57.13, QED 0.45
Compound (SMILES): CCCN(CCNC(=O)/C=C/c1cccnc1)Cc1oc2c(c1C)C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: NRWJKLOMSRSOSO-JLHYYAGUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 539.68, ALogP 5.68, HBA 6, HBD 1, PSA 92.51, QED 0.28
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2cccc(CO)c2)c(F)c1
InChIKey: YHNGSMNQLSNODL-CQSZACIVSA-N
Target: Calmodulin-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27482
Assay: Inhibition of CALML3 (unknown origin) assessed as apparent protein translation inhibition constant incubated for 5 hrs by SDS gel electrophoresis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.32, ALogP 2.3, HBA 4, HBD 2, PSA 70, QED 0.91
Compound (SMILES): COC(C)(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: NRCUFWYMSUHXSB-SSEXGKCCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 509.65, ALogP 6.19, HBA 7, HBD 0, PSA 66.99, QED 0.27
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-n2cccc2)cc1)c1ccccc1
InChIKey: WVXFUFQTNVWHME-XYXHBKGXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 490.56, ALogP 5.73, HBA 5, HBD 1, PSA 80.37, QED 0.3
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2F)COC1
InChIKey: VZZCUPLLIWQJSO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 466.51, ALogP 4.4, HBA 8, HBD 2, PSA 90.66, QED 0.53
Compound (SMILES): Cc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: OYUXGMDLDGPRJH-CYFREDJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.54, ALogP 4.43, HBA 5, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MCQVERDNXJSOIW-XKQQUFFVSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 862.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1306.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCc3ccncc3)c3cc(Cl)ccc32)c(C)c1
InChIKey: RTIPJBQMXIZTTD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 567.13, ALogP 7.31, HBA 4, HBD 2, PSA 74.33, QED 0.22
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2cc(B(O)O)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1
InChIKey: DDDIGXZNLPIZFG-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 573.42
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: JLNSNXWIZOYTBT-CMDGGOBGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.35, ALogP 2.05, HBA 6, HBD 2, PSA 132.4, QED 0.36
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)cnn23)c1
InChIKey: QLRGZHSLCMSKID-UHFFFAOYSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.37, ALogP 2.16, HBA 6, HBD 1, PSA 77.11, QED 0.62
Compound (SMILES): OC[C@]1(c2ccccc2)NC[C@H](O)[C@H]1O
InChIKey: WOGBPTSLHJLKOL-HBNTYKKESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 209.25, ALogP -0.8, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)cn3)n2)cc1
InChIKey: PUGHTYOWECMIQH-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 579.62, ALogP 6, HBA 7, HBD 0, PSA 84.59, QED 0.27
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Cc1ccccc1/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JZYCFSXWTOHUTK-HHSBQVITSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 497.56, ALogP 0.15, HBA 11, HBD 5, PSA 185.87, QED 0.26
Compound (SMILES): Nc1ccc2nn[nH]c2c1
InChIKey: XSFHICWNEBCMNN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 430000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 134.14, ALogP 0.54, HBA 3, HBD 2, PSA 67.59, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CTXYFCOEFFGFII-KLCMIFLUSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein hexamer assessed as dissociation constant by SPR analysis
Measurement: Kd = 94400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1687.74
Compound (SMILES): [N-]=[N+]=NCCCCCCCCN1[C@@H]2[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]21
InChIKey: APKXYKNLAPKFAH-QTLMPOPVSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human recombinant alpha-L-iduronidase incubated for 60 mins by fluoroscence based assay
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 342.4, ALogP 0.49, HBA 6, HBD 4, PSA 149.76, QED 0.15
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(OC(F)(F)F)cc3)nc3ccccc23)n[nH]1
InChIKey: OZBDQBBFCXWBLF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.39, ALogP 4.92, HBA 6, HBD 3, PSA 87.75, QED 0.42
Compound (SMILES): Cc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)C(C)c3ccc(Cl)cc3Cl)C1)N2
InChIKey: VZTUMDUYTOPWBW-RZNFBWOTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.42, ALogP 5.29, HBA 5, HBD 1, PSA 71.01, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2cccc(Cl)c2)cc1
InChIKey: ZNMAYXBWRXGBMF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 227.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.81, ALogP 3.84, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4c3OCCO4)CC2)nc2ccccn12
InChIKey: MCEZEYQBZANHFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.54, ALogP 2.65, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): CCCCN(CCc1c[nH]c2cc(O)ccc12)CCC1CCCCCC1
InChIKey: KRICXPIAKQTZMM-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 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 356.55, ALogP 5.88, HBA 2, HBD 2, PSA 39.26, QED 0.55
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-AFAVFJNCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCN(Cc1cc2c(C)cn(CCC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: ULTWRMWEWHTTTF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.47, ALogP 4.45, HBA 5, HBD 0, PSA 49.03, QED 0.64
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)c(F)c1
InChIKey: XHWITOQXWOOYIJ-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 446.39, ALogP 0.94, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CCc1cc2c3cccn3c3cc(Cl)ccc3[n+]2nc1CC.[Br-]
InChIKey: DCBHZXSSTNHGJJ-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 25660 nM (pChEMBL 4.590000152587891)
Descriptors: MW 310.81, ALogP 4, HBA 2, HBD 0, PSA 21.4, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3cccnc3)cc2C1=O
InChIKey: VTFJFSGVIVLQOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.54, ALogP 3.56, HBA 7, HBD 1, PSA 93.01, QED 0.43
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CN1CCN(CC(C)(C)C)CC1=O
InChIKey: QKFVZMWVDXKFIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.61, ALogP 3.07, HBA 8, HBD 2, PSA 99.41, QED 0.51
Compound (SMILES): COc1ccc(-c2ccco2)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
InChIKey: ZOMJOLVJJUBITF-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 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 412.47, ALogP 3.67, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CNCc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: ADYQEJMDLBPTFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 221.21, ALogP 0.92, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: ASCJXAWROASUNR-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 659.51, ALogP 6.74, HBA 7, HBD 0, PSA 84.59, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2C1CCCC1
InChIKey: RMMPBHNGMQADKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 593.51, ALogP 7.68, HBA 7, HBD 2, PSA 94.48, QED 0.2
Compound (SMILES): CCN(c1cc(-c2ccc(OCCCCCNC(=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: UOTPJXAROHNZGU-GWHBCOKCSA-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 957.64, ALogP 9.77, HBA 11, HBD 3, PSA 155.83, QED 0.08
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(Cl)c(Cl)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: INJASJVXDYNIOZ-MOFBGKAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 570.56, ALogP 6.35, HBA 5, HBD 1, PSA 51.16, QED 0.44
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OCCNC(C)=O)c1
InChIKey: SBIPNZHRIGJIEI-RUZDIDTESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 558.65, ALogP 4.28, HBA 7, HBD 4, PSA 143.42, QED 0.12
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(Br)cc5)no4)cn3)cc21
InChIKey: CDFHQLBLKJPTDO-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 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 748.56, ALogP 7.14, HBA 10, HBD 0, PSA 111.64, QED 0.15
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(=C(F)CN)CC3)c12
InChIKey: YJHSGFRVFAUWGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 466.5, ALogP 3.97, HBA 8, HBD 3, PSA 117.87, QED 0.4
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CSCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VBHJTRJFKDJUNR-HJKWLTBHSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 550.6, ALogP -1.48, HBA 16, HBD 6, PSA 229.91, QED 0.17
Compound (SMILES): [O-][n+]1c(-c2ccc(-c3ccc(Cl)cc3)o2)nc2ccccn21
InChIKey: SPKDTVPLBMOZBX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.73, ALogP 3.55, HBA 4, HBD 0, PSA 57.38, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WYZGPGZJNOPQLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CAGINMFQYFMCTE-AHVUEUQHSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1439.75
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCN(CC)CC4)c(O)c3)ccc21
InChIKey: ORPULOMMTSRRKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 438.57, ALogP 4.51, HBA 6, HBD 1, PSA 62.24, QED 0.58
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1
InChIKey: JLANHPFULDYJQO-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.49, ALogP -0.39, HBA 11, HBD 3, PSA 180.48, QED 0.44
Compound (SMILES): CCCCCCCCCC1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WVYPOMDXOXCTJU-LHBNMAMBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)c3ccccc23)[C@H]1NC(C)=O
InChIKey: PMGYYHRDSUBFFR-ZRRKCSAHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.67, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3ccccc3)CC2)cc1O
InChIKey: MKIBFQBTIUMLSC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 131.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.44, ALogP 1.08, HBA 6, HBD 3, PSA 136.9, QED 0.64
Compound (SMILES): Cc1cccc2c(Nc3nc(Nc4cc(CN5CCNCC5)ccc4F)ncc3F)cnnc12
InChIKey: KAHORYBVMDGSEL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.51, ALogP 3.9, HBA 8, HBD 3, PSA 90.89, QED 0.4
Compound (SMILES): OCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: ONAFBVDWEXCSIP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells assessed as inhibition constant
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 375.43, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4cnc5[nH]ccc5n4)ccc32)c1
InChIKey: SPAARIUQBUFOQT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.38, ALogP 3.59, HBA 6, HBD 1, PSA 85.94, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1N(CCN1CCOCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: IFJDMFZHKQTSNL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.02, ALogP 5, HBA 6, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): c1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PHNIGFKEVUZXAI-UHFFFAOYSA-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 342.4, ALogP 4.56, HBA 4, HBD 2, PSA 62.83, QED 0.57
Compound (SMILES): O=P([O-])(OC1=Cc2ccccc2Oc2ccccc21)OC1=Cc2ccccc2Oc2ccccc21.[Na+]
InChIKey: HEUFBTUMIJYMHV-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 482.43, ALogP 7.73, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)nc3c2ccn3C)CC1
InChIKey: AKPFMOGBPQGPGP-SHTZXODSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.53, ALogP 3.4, HBA 7, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIKey: JJPWKYIZLQQUOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.52, ALogP 3.45, HBA 7, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NC(C)=O)CC3)c3ncnc(N)c23)cc1
InChIKey: KJZVEZJHKLNZAH-IYBDPMFKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 379.46, ALogP 3.31, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): CCOc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2COC)c1F
InChIKey: LJNKYDAPTBPTMQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.55, ALogP 3.15, HBA 8, HBD 1, PSA 100.27, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN(C)C(=O)c2cnc(SC)n2C)CC1
InChIKey: MBEBZYYQDJWIQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat hippocampal membrane 5HT1A receptor by CEREP assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 431.61, ALogP 2.83, HBA 7, HBD 0, PSA 53.84, QED 0.45
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(N)(=O)=O
InChIKey: AAPILVOWTLIFFD-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.77, ALogP 1.96, HBA 4, HBD 3, PSA 115.28, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(F)c1
InChIKey: MDQYKQUWUZGFCB-NSHDSACASA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 248.26, ALogP 1.06, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PYUZNSIOTQRUFS-FJLKTBADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 2907.47
Compound (SMILES): CCCOc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: BGGKZTNKQVGZMH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against human CysLT1 expressed in CHO cells assessed as inhibition of LTD4 induced cytosolic Calcium ion mobilization measured after 75 mins by Fluo4 dye based fluorimetric microplate reader assay relative to control
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.37, ALogP 4.6, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nc(-c2cn(C)c3ccccc23)c2cccnc2n1
InChIKey: HEHQNVFXABRSAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 602.7, ALogP 4.98, HBA 11, HBD 2, PSA 126.22, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: FHULMXPFERJCQP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 2.03, HBA 5, HBD 1, PSA 78.41, QED 0.67
Compound (SMILES): O=C(Nc1ccccn1)c1noc2ccccc12
InChIKey: BETHYGDDYXTKKV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 239.23, ALogP 2.48, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCNC(=O)Cc2ccc(cc2)CNC(=O)CCCC(=O)NCCCC[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)NC1=O
InChIKey: CFNWZWMKTGEVSO-CEKHALKXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 1074.35
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)CC2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: TYZSGBRIBHIEJU-XJCJAJRASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as dissociation constant by bio-layer interferometry assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 905.04, ALogP 6.57, HBA 11, HBD 2, PSA 176.78, QED 0.09
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccc(OC)cc2)CC1
InChIKey: PXUUVSADLFLQGU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.55, ALogP 4.73, HBA 5, HBD 0, PSA 50.6, QED 0.38
Compound (SMILES): N#Cc1ccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: DNXADBAIQDIPQK-ZGXZGNMSSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 508.54, ALogP -0.28, HBA 12, HBD 5, PSA 209.66, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncn(C)n4)n3)cc2)CC1
InChIKey: YSSQGRCQGILIQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.02, ALogP 4.16, HBA 9, HBD 2, PSA 87.03, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: VCWGXNOMDMWBQR-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 613.74, ALogP 3.49, HBA 8, HBD 1, PSA 140.54, QED 0.38
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(Br)cc3)cc2)S1
InChIKey: IFJXVWSHPAFIAU-ZVHZXABRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 562.45, ALogP 5.53, HBA 6, HBD 1, PSA 88.07, QED 0.4
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: KZRVCCYBWNLWLP-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 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 665.76, ALogP 2.66, HBA 12, HBD 5, PSA 202.15, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)COCCOCCOCCOCCOCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HOBMGTPCGVDGEO-DNJMOYGGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1497.76
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC#N)C1
InChIKey: CKNRUSAGBVEOGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 299.34, ALogP 0.27, HBA 6, HBD 2, PSA 100.94, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)NCC)cc2)c1OC
InChIKey: UUBDKKZVJCTHOR-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 531.57, ALogP 2.94, HBA 8, HBD 5, PSA 163.44, QED 0.27
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC3CC4(C3)CN(CC3CCOCC3)C4)nn2)c1
InChIKey: ADMPICHNNHZPIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.93, ALogP 4.24, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): FC(F)(F)c1nccc(N[C@@H]2CC[C@H](Nc3ccc4nnc(Cl)n4n3)C2)n1
InChIKey: PJPTXJHYYTZLCG-BDAKNGLRSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.78, ALogP 3.03, HBA 8, HBD 2, PSA 92.92, QED 0.7
Compound (SMILES): CC1NN=CC1Nc1ncc2cc(Cl)c(N3CCC(C)(O)C(C)C3)cc2n1
InChIKey: MPCUNIBDWNYAQP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 388.9, ALogP 2.64, HBA 7, HBD 3, PSA 85.67, QED 0.75