lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccncc3)cc2)cc1
InChIKey: XGIMERVULCYRPX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.57, ALogP 4.71, HBA 6, HBD 2, PSA 85.95, QED 0.42
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccc(Cl)cc1
InChIKey: JBJXHMBQXKAZTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.89, ALogP 5.54, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)O
InChIKey: PSDHVWCUHWWZGR-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: GALOEUXPVXRQSR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 268.32, ALogP 1.94, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): COc1ccc(N(C)Cc2ncc(Cl)n2C)cc1OC
InChIKey: YIMJWDWMBGQBTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.77, ALogP 2.73, HBA 5, HBD 0, PSA 39.52, QED 0.85
Compound (SMILES): CCNC(=O)c1ccc(OCc2ccccc2OC)c(-c2cn(C)nn2)c1
InChIKey: VMUBIXNWTOJAAC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 2.82, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CC(=O)N1CC2(C1)C(=O)N(Cc1nc3cc(CN)ccc3n1CCC(C)C)c1ccccc12
InChIKey: SGLKISMFBIZTFJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus fusion protein
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.57, ALogP 3.19, HBA 5, HBD 1, PSA 84.46, QED 0.63
Compound (SMILES): COc1cc(NC(=O)[C@H](N)[C@H](C)O)ccc1-c1cnco1
InChIKey: OOGJTPYYJIWEBX-ISVAXAHUSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 291.31, ALogP 1, HBA 6, HBD 3, PSA 110.61, QED 0.76
Compound (SMILES): CN(C)CCn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: WWVZYCWRMRETKI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 305.39, ALogP 3.14, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc(Nc3ccccc3)ncc2Cl)cc1
InChIKey: ATVUPPHKIBIGDN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 2082 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.76, ALogP 5.52, HBA 5, HBD 2, PSA 59.07, QED 0.61
Compound (SMILES): CCCN1CCC(CNC(=O)c2c(O)c(CC)cc(Cl)c2OC)C1
InChIKey: JNMQWDIMZMNVJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 354.88, ALogP 3.08, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2F)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: OVNWCGWYTIVOHJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.36, ALogP 3.68, HBA 3, HBD 3, PSA 86.46, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3c(F)cccc3F)CCS2(=O)=O)cc1
InChIKey: MXCKSTKBOWBBRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 445.51, ALogP 1.26, HBA 5, HBD 1, PSA 100.78, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](C)n2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: BXDCFRRDENJUJM-OAHLLOKOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 475.96, ALogP 2.32, HBA 7, HBD 2, PSA 123.05, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2
InChIKey: UGNDLVWKAIWUTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.49, ALogP 4.36, HBA 6, HBD 0, PSA 81.91, QED 0.47
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(C4CC4)c3)N2)ccc1-n1cnc(C)c1
InChIKey: HZYVDSNNYUIAJT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.9, ALogP 4.14, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): O=C(O)[C@@H](O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
InChIKey: QBXHWIJRVQBXEF-JTSKRJEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 557.49, ALogP 4.83, HBA 5, HBD 2, PSA 104.14, QED 0.4
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC(F)(F)[C@@H]2Cc2ccccc2)[nH]1
InChIKey: IAQPXVJIBLLKDW-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.42, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.89
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CC4C(/C=C/c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)sc2c1
InChIKey: PSVYKLYOBSFTMT-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 556.45, ALogP 7.37, HBA 6, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIKey: ZLAVCMBWGOQWRF-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.47, ALogP 2.67, HBA 8, HBD 1, PSA 101.72, QED 0.65
Compound (SMILES): CCNc1n[nH]c2cc(-c3cnn(CC(=O)Nc4ccc(C)c(C(F)(F)F)c4)c3)ccc12
InChIKey: GROZGJKBSPHHCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.45, ALogP 4.82, HBA 5, HBD 3, PSA 87.63, QED 0.4
Compound (SMILES): CN(CC(=O)O)Cc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: NYNFEULHWAUZCI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 147.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 495.99, ALogP 5.65, HBA 7, HBD 2, PSA 83.92, QED 0.34
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.CS(=O)(=O)O
InChIKey: UKIKMFBVZICNPO-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: PZVAVVDVVOCNTD-DEDYPNTBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 515.7, ALogP 6.1, HBA 6, HBD 1, PSA 56.25, QED 0.16
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)c1
InChIKey: ABVMANFGAWVUCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.51, ALogP 3.84, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3cc4ccccc4s3)c2C1=O
InChIKey: ZFMHOAYKQANOIK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 621.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 594.69, ALogP 4.53, HBA 7, HBD 2, PSA 111.81, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CN2CCCSc3ccccc32)cc1
InChIKey: CHULCWZHWRQEQG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 314.41, ALogP 3.31, HBA 4, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: FDCMHCHEIYFDGW-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 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 376.24, ALogP 3.57, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NCCCCC(=O)Nc1ccccc1N)[C@@H]3C
InChIKey: DMRHBIHYPCMINM-SOFCZAGPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 799.97, ALogP 8.66, HBA 9, HBD 5, PSA 194.18, QED 0.05
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: KNZNUPKCTBFXRW-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 503.39, ALogP 4.05, HBA 8, HBD 2, PSA 153.44, QED 0.4
Compound (SMILES): O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: LVNBMTBXTMDFOT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 356.41, ALogP 2.56, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): O=C(CO)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: UXPXBHXKLNFAJO-QKNQBKEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.49, ALogP 4.62, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccccc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: FJQIEPTWEMBGON-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 541.05, ALogP 4.53, HBA 8, HBD 1, PSA 103.18, QED 0.3
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3cc(C)c(C)cc3n3c(C(C)C)nnc23)cc1
InChIKey: HDROFWOYVKTLMO-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 552.06, ALogP 6.27, HBA 8, HBD 1, PSA 107.71, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: WZUWJYUNVYLNRP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 192.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)cc1-c1cnc(N)c(C(=O)C2CC2)n1
InChIKey: PXUUDOHYGXJCDO-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.53, ALogP 2.21, HBA 7, HBD 3, PSA 135.27, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3Cc2ccccc2)C1
InChIKey: JFPVRNAGSDCRRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 463.62, ALogP 5.31, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): COc1ccc2c(c1)[nH]c1cnc(C)cc12
InChIKey: QPHJUARHMIHBOL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): O=S1(=O)CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: XEVGQAWENLOSKD-RBZQAINGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 645.63, ALogP 5.68, HBA 5, HBD 1, PSA 80.31, QED 0.33
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C)c1
InChIKey: HRVQMOXDTTVCFH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): Cc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
InChIKey: FOSZTBOMAKNEAC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9QY96
Assay: Antagonist activity at mouse CaSR
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 420.51, ALogP 5.34, HBA 5, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1
InChIKey: MVWFJTRKINVMKO-YTINXITCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 692.81, ALogP 4.89, HBA 10, HBD 1, PSA 131.09, QED 0.29
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccn1)-c1ncnc3cc-2sc13
InChIKey: UPDQDPHDALXCMH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: CGJHYYMHASMCHW-YFWBWJTRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1120.39
Compound (SMILES): O=C(CC1CCN(Cc2ccc(F)cc2)CC1)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: WXMOKZNUJCRTEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.53, ALogP 5, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): COc1ccc(C2CON=C(c3ccc(-n4cnc(C)c4)c(OC)n3)N2)cc1
InChIKey: XEZNFIKWPWZXFI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.42, ALogP 2.62, HBA 8, HBD 1, PSA 82.79, QED 0.73
Compound (SMILES): Fc1ccc2c(c1CNc1ncc(Nc3ccccc3)c3nncn13)CCO2
InChIKey: JHPJKOPMYFTYCO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 376.39, ALogP 3.55, HBA 7, HBD 2, PSA 76.37, QED 0.55
Compound (SMILES): CC1=C(CC(=O)O)c2ccccc2/C1=C\c1cccc(C)c1
InChIKey: GTUDIWRLBOQYGL-WQRHYEAKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.36, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): COc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIKey: PWXQXPHORPQOMB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.16, ALogP 4.28, HBA 3, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1Cl
InChIKey: JUMDNAKVIXLGNI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.89, ALogP 5.28, HBA 5, HBD 2, PSA 97.75, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(=O)c3cc(Cl)ccc3oc2c1
InChIKey: JJIXNHKNEXBDTQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cc1cn2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C(C)C)C5)nn4)c(O)c3)ncc2n1
InChIKey: WRMIMSICNFPHGM-LJQANCHMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of endogenous Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.52, ALogP 2.7, HBA 9, HBD 2, PSA 104.36, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5OC)cc4)[nH]c23)C1
InChIKey: ORAMIEMJULSCAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.52, ALogP 3.73, HBA 6, HBD 2, PSA 114.95, QED 0.4
Compound (SMILES): C[C@H]1CC[C@@H](Oc2ccc3ccc(CN4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIKey: MKGGCKUWCSTHKY-SWOBIMPZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.55, ALogP 6.64, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): Cn1ncc2cc(-c3cnccc3/C=C/C(=O)O)ccc21
InChIKey: UVHZDDTZCCTIMG-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 279.3, ALogP 2.73, HBA 4, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): N#Cc1cc(Cl)c(F)cc1OCc1cccc(C(=O)O)c1
InChIKey: KVXYTHJTPUVVQD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.69, ALogP 3.63, HBA 3, HBD 1, PSA 70.32, QED 0.94
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-MRSOFBGISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=C(CN1CCN(c2cc(=O)n(-c3ccccc3)c3ccccc23)CC1)Nc1nc(-c2ccccc2)cs1
InChIKey: AOTWKSNYVYTRFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 222.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 521.65, ALogP 4.87, HBA 7, HBD 1, PSA 70.47, QED 0.35
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: QQDXGEMPVMCBOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 280.35, ALogP 3.87, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4n[nH]c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIKey: UQIDHADCFFSNOG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 565.6, ALogP 4.93, HBA 6, HBD 3, PSA 106.25, QED 0.29
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: HIILLLQCAOPSPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.36, ALogP 5.39, HBA 3, HBD 2, PSA 54.12, QED 0.45
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(NC[C@@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIKey: ICSUHSKJIDIZNX-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.42, ALogP 2.96, HBA 8, HBD 4, PSA 110.58, QED 0.58
Compound (SMILES): OCC(Nc1cncc(-c2ccc3occc3c2)n1)c1ccccc1
InChIKey: GZRCLUCDZDBXIH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 8925 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.38, ALogP 4.04, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): CNC(=O)c1cc(C(=O)O)cc(Cc2ccccc2)n1
InChIKey: NSCDAAODLJMRCW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.29, ALogP 1.73, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): CCCC(=O)Nc1ccc(Sc2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: PRNZJAYCHSSKIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.9, ALogP 6.06, HBA 7, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N
InChIKey: QHLWNCNFYOUHJB-KGLIPLIRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.39, ALogP 2.95, HBA 7, HBD 3, PSA 106.75, QED 0.72
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7ccccc7Cl)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: WLLSDEFQNWGODO-FQCWWPTNSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1034.72
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cncnc4)ccc3C2=O)c1
InChIKey: UJXXWHCJRFOVSO-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 in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.19, HBA 5, HBD 0, PSA 64.55, QED 0.71
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2
InChIKey: LODADOWHBHYNFI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in Escherichia coli using panvera peptide as a substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 562.15, ALogP 7.87, HBA 5, HBD 4, PSA 94.48, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: BXDCFRRDENJUJM-HNNXBMFYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 475.96, ALogP 2.32, HBA 7, HBD 2, PSA 123.05, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3cc(C(=O)NC4CCNCC4)sc3c2)cc1
InChIKey: ZJYNHDCKNDJRTG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 392.57, ALogP 5.35, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: KHQIIEBXYALHCG-KEKNWZKVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 605.19, ALogP 1.18, HBA 6, HBD 9, PSA 214.34, QED 0.07
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2cccs2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: VLKWZCMEFQGQGL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 assessed as AMP release using Coenzyme A/ATP as co-substrates by AMP Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.5, ALogP 2.99, HBA 9, HBD 2, PSA 114.63, QED 0.42
Compound (SMILES): COc1ccc(-c2ccccc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: CDVWGHCXLJGVTM-ADSBAMQRSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 667.57, ALogP 10.48, HBA 3, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)NCc3ccc4c(ccn4C)c3)CC2)cc1
InChIKey: MHMLBQPVKLDXBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.49, ALogP 4.24, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5ccn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1
InChIKey: GQOXJRGUFXIPEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.5, ALogP 4.66, HBA 5, HBD 0, PSA 52.29, QED 0.43
Compound (SMILES): CCC(=O)N1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: XWKALPRACRQGOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 519.65, ALogP 3.18, HBA 9, HBD 1, PSA 95.83, QED 0.53
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCC3.Cl
InChIKey: JDLOCHFSVYLLAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: IDLZJSTWHFVINT-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.46, ALogP 2.76, HBA 5, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5ccc(F)cc5)s4)cnc3c2)cn1
InChIKey: HFFSZPLVCPAQOO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.44, ALogP 5.27, HBA 5, HBD 0, PSA 35.12, QED 0.43
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccc(-c4ccccc4)cc3)c2C1=O
InChIKey: FJKKLZSGUYZYCO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 953.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 614.7, ALogP 4.98, HBA 6, HBD 2, PSA 111.81, QED 0.22
Compound (SMILES): Cc1noc(-c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)n1
InChIKey: QXDGYDCQAGKHFB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 368.74, ALogP 5.3, HBA 4, HBD 0, PSA 48.15, QED 0.63
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCCc3ccccc3)c2C1=O
InChIKey: PZUZUOZAZAFUMO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 158.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.63, ALogP 3.36, HBA 6, HBD 2, PSA 111.81, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(F)c1)c1ccc(N)cc1
InChIKey: JEDMIWFWWCWIGQ-YBFXNURJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 285.32, ALogP 2.87, HBA 3, HBD 2, PSA 67.48, QED 0.52
Compound (SMILES): Cc1csc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)c1
InChIKey: CFJWYFBHISDVGI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.9, ALogP 3.88, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WPBQHEXHVOGJHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 673.72, ALogP 4.31, HBA 10, HBD 1, PSA 131.66, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Br)ccc3c2=O)CC1
InChIKey: MADJFROQBJSZLU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 27410 nM (pChEMBL 4.559999942779541)
Descriptors: MW 470.37, ALogP 3.15, HBA 5, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): CCc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: JLVMMVLYPFSJMT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.44, ALogP 4.55, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BGCWNUAWBNCFQI-XZOPAUEMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 744.88, ALogP -3, HBA 11, HBD 10, PSA 318.83, QED 0.07
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CCNCC3)n2)cn1
InChIKey: QXHIULAHVAWRFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 120.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.35, ALogP 2.67, HBA 7, HBD 3, PSA 98.55, QED 0.77
Compound (SMILES): COCCOc1cc2ncnc(Sc3cncs3)c2cc1OCCOC
InChIKey: RHHHUDQQKZYEPM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.49, ALogP 3.29, HBA 9, HBD 0, PSA 75.59, QED 0.38
Compound (SMILES): CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc(Br)cc3)c(=O)n12
InChIKey: CSFYEUANHWTLKT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) by fluorometric assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 426.27, ALogP 3.01, HBA 6, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(N(C)C)c4Cl)nccc3c2)c1=O
InChIKey: NUGCSYQFJCAFSO-ZDUSSCGKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 569.94, ALogP 5.07, HBA 9, HBD 1, PSA 94.64, QED 0.3
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C(C)=O)[C@H]2Cc1c[nH]c2ccccc12
InChIKey: DFQIQEVTZQWNJY-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.47, ALogP 4.26, HBA 3, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): O=C(O)c1cccc(COc2ccc3ccsc3c2)c1
InChIKey: AKEAGGFKTUSRPD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.34, ALogP 4.18, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)B(O)O
InChIKey: NJZWEXIMVOHJRW-QWHCGFSZSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 336.2
Compound (SMILES): Cl.Nc1c2c(nc3cccc(Cl)c13)CCCCC2
InChIKey: WQYOYZUMTFYYND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 246.74, ALogP 3.74, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2
InChIKey: RGRLEBDKWGUCPT-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.39
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(SC)oc3-c3ccc(F)cc3)cc2)ccn1
InChIKey: RKDBIDWPRDZSFA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 478.51, ALogP 5, HBA 7, HBD 2, PSA 106.35, QED 0.36