lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: IRZLWZCLWVZBHE-ZNJXPDDDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incubated for 7 mins by Galpha1 protein activation-based BRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 3097.73
Compound (SMILES): O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cccs1
InChIKey: YDLISZOJJJELQQ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: In Vitro Assay: CHO-K1 CXCR7 b-arrestin cells are detached from culture dishes with a cell dissociation buffer (Invitrogen, #13151-014) and collected in growing medium (F12 HAMS 90% (v/v)/FCS 10% (v/v), Penicilin/streptomycin 1% (v/v)). 5000 cells per well (in 20 μl) are seeded in a 384 well plate (white-walled, clear bottom; BD Falcon #353274). The plate is incubated at 37° C./5% CO2 for 24 hours. Medium is then replaced by 20 μl OPTIMEM (Invitrogen #31985) for 3 to 4 hours. Test compounds are dissolved at 10 mM in DMSO and serially diluted in DMSO to 200× of the final concentration for dose response curves. Compounds are then diluted 1:33.3 in HBSS1×. 5 μl/well of HBSS1×/20 mM HEPES/0.2% BSA are added to the assay plate followed by addition of 5 μl/well of diluted compounds. CXCL12 (Peprotech #300-28A) may be used as a reference agonist. The plate is incubated for 90 minutes at 37° C. 12 μl of detection reagent (Path Hunter Detection Kit, DiscoveRx, #93-0001) is transferred to the assay plate and to the plate is incubated for 1 hour at room temperature. Luminescent signal is read in a microplate reader (FLUOstar Optima, bmg).
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.6, ALogP 4.66, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1cnc(-c2ccc(CCNc3nc4cc(Cl)ccc4c(=O)n3C)cc2)nc1
InChIKey: YAWXGMFJFPFWKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6-beta-hydroxytestosterone metabolite formation using testosterone as substrate incubated for 30 mins by HPLC-MS method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 421.89, ALogP 3.71, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2c[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(CN3CCCC3)cc2C1
InChIKey: IESPMZJZNJRTEE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : Probe 1:The assay was carried out in 18 uL low volume plates (Owens Corning) in reaction buffer (50 mM HEPES (NaOH), pH 7.5, 100 mM NaCl, 10 mM MgCl2, 1 mM DTT, 1% Glycerol) using 6.8 nM recombinant, human, C-terminally-His tagged NAMPT, 1 nM Tb-anti-His antibody (Invitrogen, Cat #PV5895), and 200 nM probe (Oregon Green 488-conjugated APO0866; A-1251667.0. Plates were covered, and reactions were carried out for 2-3 hours. Plates were read with Envision (Laser Lantha low volume protocol) after 2 to 3 hours. Excitation was carried out at 337 nm, and the ratio of emission of Oregon Green (520 nm) to terbium (492 nm) was determined and used to calculate IC50 values of test compounds.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.57, ALogP 5.34, HBA 3, HBD 2, PSA 68.44, QED 0.43
Compound (SMILES): O=C(Nc1cnc(Oc2ccc(-c3cnn4ccccc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIKey: AYRQOTSQNQJSFL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition Activity Assay: On the day before the assay, CellSenser TrkA-NFAT-bla CHO-K1 cells were suspended in an assay medium (Opti-MEM1 Reduced Serum Medium (Invitrogen) containing 0.5% dialysed fetal bovine serum (Invitrogen), 0.1 mM nonessential amino acids (Invitrogen), 1 mM sodium pyruvate (Invitrogen) and antibiotics (100 U/mL penicillin and 100 g/mL streptomycin (Invitrogen))) and plated at a density of 2.4x104 cells/40 uL/well in a 96-well clear bottom plate (Corning, Catalogue No.: 3882). In some wells were added only the assay medium at 40 uL/well (Cell-free). On the day of the assay, 10 mM of the present compound (DMSO solution) was distributed in a 96-well plate (Costar, Catalogue No.: 3363) and serially diluted with DMSO with the geometrical ratio of 3. The serial dilutions were diluted with the assay medium to 100-fold to prepare a solution of the present compound with a 10-fold concentration (DMSO concentration: 1%). To the plate where cells were plated was added the present compound at 5 L/well and the plate was incubated in a CO2 incubator with 5% CO2, 95% Air at 37° C. for 30 minutes. For a control and a blank, the assay medium containing 1% DMSO was added at 5 L/well in place of the solution of the present compound. Subsequently the assay medium containing NGF (Mouse 2.5s, Natural, Invitrogen) was added to the plate at 5 L/well (final concentration of NGF: 50 ng/ml) and the plate was incubated in a CO2 incubator with 5% CO2, 95% Air at 37° C. for 5 hours. For the blank group, the assay medium was added in place of NGF at 5 L/well. A reporter assay detection reagent (10 L/well) was added to the plate which was then incubated in the dark at room temperature for 120 minutes. The reporter assay detection reagent was prepared from LiveBLAzer -FRET B/G Loading Kit (Invitrogen). On the Analyst GT (Molecular Devices Japan, K.K.) the wells were irradiated with excitation light at 405 nm and the fluorescence intensities at 460 nm and 530 nm were measured.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.53, ALogP 7.31, HBA 7, HBD 2, PSA 106.33, QED 0.22
Compound (SMILES): CCOc1cc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)ccc1O
InChIKey: PXASEQPWIWEMGM-XYOKQWHBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full length human C-terminal 6His-tagged CHK1 expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation using Syntide2 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 356.43, ALogP 5.5, HBA 3, HBD 2, PSA 58.14, QED 0.5
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)Oc1ccccc1
InChIKey: ISPNKABZQKKZLU-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 2.19, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): OC(COC1CCN(Cc2ccccc2)CC1)CN1CCc2ccccc2C1
InChIKey: CIBTWVSNFZEMDZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 380.53, ALogP 3.09, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: YNTNBHLOAHPKNE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 526.96, ALogP 5.23, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): Cc1cccc2cc(Cn3ncc4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: WHEJNOSRROEIDK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 400.42, ALogP 3.21, HBA 7, HBD 1, PSA 91.62, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCNC(=N)N)cc1)C(=O)O
InChIKey: XFVSYVSMOGOXHD-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 590.68, ALogP 1.69, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): CC1C(Br)=COc2c1ccc(O)c2Br
InChIKey: TWJGXPUVPIGNLA-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 using RRADDSDDDDD as substrate after 10 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.98, ALogP 3.89, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)oc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: URSUAGXBXQQFKV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 528.58, ALogP 4.77, HBA 10, HBD 2, PSA 143.67, QED 0.33
Compound (SMILES): CNC(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: XAUDUCYAIZRLOR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 0.96, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): CN1CCCC1c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIKey: DEUZGMJOCHUTND-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.53, ALogP 2.6, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): CN(C)c1ccc(N2CCN(C[C@H](O)CN3CCc4ccccc4C3)C(=O)C2)cc1
InChIKey: ZALANRYKEXCLOH-HSZRJFAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 1.82, HBA 5, HBD 1, PSA 50.26, QED 0.79
Compound (SMILES): OC(COc1cccc(-c2cccc3cccnc23)c1)CN1CCc2ccccc2C1
InChIKey: ARGAUQJHHDVCOA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.52, ALogP 4.7, HBA 4, HBD 1, PSA 45.59, QED 0.5
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)cc12
InChIKey: ZOKLUCHKTUZIJY-INIZCTEOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubated for 20 mins followed by tracer addition and incubated in dark for 60 mins by FRET-based Lanthascreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.36, ALogP 3.26, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): C[C@@H](Oc1cccc2cccnc12)C(=O)NC[C@@H](O)CN1CCc2ccccc2C1
InChIKey: YPSQMJYWDJFOKN-DYESRHJHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 405.5, ALogP 2.54, HBA 5, HBD 2, PSA 74.69, QED 0.63
Compound (SMILES): C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIKey: ICGMCBFTEXPBTK-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal GST-tagged PI3K p110delta/p85alpha coexpressed in baculovirus infected Sf9 insect cells using diC8PIP2 as substrate incubated for 15 mins followed by substrate addition measured after 2 hr by ADP-Glo luminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.49, ALogP 3.09, HBA 7, HBD 2, PSA 107.31, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3o2)cc1)c1cccs1
InChIKey: UDSIPCNTWHMWSU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 517.64, ALogP 5.22, HBA 8, HBD 2, PSA 118.37, QED 0.31
Compound (SMILES): CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)O)c12
InChIKey: OQDJNLKOMYTWEB-ONEGZZNKSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.28, ALogP 2.09, HBA 4, HBD 2, PSA 88.1, QED 0.8
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1ccccn1
InChIKey: RAXZCKXVVADBTQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 311.38, ALogP 1.23, HBA 4, HBD 2, PSA 65.46, QED 0.87
Compound (SMILES): Cc1ccc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: XHLPHDKEOZRIGH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 627.8, ALogP 5.52, HBA 9, HBD 2, PSA 102.41, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: JUWFOWVHTSWLCC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): COc1cccc2c1CCN(CC(O)COc1cccc(CNC3CCCC3)c1)C2
InChIKey: FVRSYURPSNFXLF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.56, ALogP 3.53, HBA 5, HBD 2, PSA 53.96, QED 0.66
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3nc(-c4cccc5c4OCC5)[nH]c23)C[C@@H]1O
InChIKey: KTLIXLRWBYYSRX-SCRDCRAPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.49, ALogP 0.73, HBA 9, HBD 4, PSA 165.34, QED 0.43
Compound (SMILES): NC(=O)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIKey: JJNCEALJQMPQON-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 383.45, ALogP 0.7, HBA 5, HBD 3, PSA 104.89, QED 0.62
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O
InChIKey: MFZWHOXYPHSNKE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.56, ALogP 5.36, HBA 7, HBD 2, PSA 98.96, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F
InChIKey: OFNGHKFVSVIRLT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.44, ALogP 3.43, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1
InChIKey: MWGNSWFZKWROJD-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.59, ALogP 4.41, HBA 6, HBD 1, PSA 59.75, QED 0.39
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)sc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: KCDSSZDGQWKYFM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 530.62, ALogP 4.93, HBA 10, HBD 2, PSA 130.53, QED 0.33
Compound (SMILES): Cl.O=c1c(Br)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: NCQPMBZTTMDTHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.38, ALogP 3.22, HBA 8, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1c(F)cccc1F
InChIKey: YTQXASSUPKUNMF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.81, HBA 6, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCOCC2)c1
InChIKey: AEQPZRDGTOSHNI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 409.53, ALogP 1.67, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIKey: DBSQPYVYMJKYQI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.92, ALogP 6.23, HBA 5, HBD 2, PSA 70.15, QED 0.33
Compound (SMILES): OC(CNc1cc(-c2ccc3ncn(C4CCNCC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIKey: LZULXYOPMJLNKF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.63, ALogP 3.85, HBA 7, HBD 3, PSA 78.24, QED 0.37
Compound (SMILES): CNC(=O)c1cccc2[nH]c(-c3n[nH]c4cc(-c5ccc(O)cc5OC)ccc34)nc12
InChIKey: BHBRVTCNDMRQPD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.44, ALogP 3.85, HBA 5, HBD 4, PSA 115.92, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: YVERZYXYCFMZNA-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal GST-tagged PI3K p110delta/p85alpha coexpressed in baculovirus infected Sf9 insect cells using diC8PIP2 as substrate incubated for 15 mins followed by substrate addition measured after 2 hr by ADP-Glo luminescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.45, ALogP 3.25, HBA 7, HBD 2, PSA 107.31, QED 0.44
Compound (SMILES): Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
InChIKey: LJSZVFIKRIQYIT-WENCNXQZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human TF-factor 7a (366 to 11 residues) using factor 10 as substrate after 60 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.68, ALogP 6.48, HBA 6, HBD 3, PSA 109.58, QED 0.27
Compound (SMILES): O=C(NC[C@@H](O)CN1CCc2ccccc2C1)Nc1ccccc1
InChIKey: JQEBBTKFWRCBRM-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 2.23, HBA 3, HBD 3, PSA 64.6, QED 0.79
Compound (SMILES): O=C(NC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KVNGOMZRCACJJS-AYRXBEOTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 451.39, ALogP 2.54, HBA 5, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZVXCRIURVJFTTN-OCVGTWLNSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 465.42, ALogP 2.79, HBA 5, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): NCC1CCN(C(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: YHEOWQIBJDATHO-SJXGUFTOSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.42, ALogP 2.87, HBA 5, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1
InChIKey: YFWGRIIKGPJMBL-PIKOESSRSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.42, ALogP 3.5, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)c(F)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CCYMLARANNAQHW-KOUHRCEDSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.46, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CZNFCTWCDRHRJH-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.46, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)c(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZXPDYHDMPATHPE-AAUAJYIVSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 536.46, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(NC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: PKUKVTQEPCNOCC-AYRXBEOTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 453.41, ALogP 2.76, HBA 5, HBD 3, PSA 83.12, QED 0.66
Compound (SMILES): CC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: OSDGTPZOJVUOLZ-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.38, ALogP 3.67, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: PWBPZKJDLCQWHR-YALNPMBYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 541.51, ALogP 4.32, HBA 6, HBD 3, PSA 109.42, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: RJNSMERMSTWIEZ-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 555.54, ALogP 4.71, HBA 6, HBD 3, PSA 109.42, QED 0.38
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: AOFZIDXBNLRVDD-AYRXBEOTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.42, ALogP 3.14, HBA 5, HBD 3, PSA 97.11, QED 0.52
Compound (SMILES): NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: QQINLCJWGTWZTJ-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.4, ALogP 2.75, HBA 5, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): NCC1CCN(C(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3CC[C@H]2C32CC2)CC1
InChIKey: ITYJNXNFJQXFQR-SJXGUFTOSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 467.43, ALogP 3.09, HBA 5, HBD 2, PSA 88.32, QED 0.71
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: RGBYRGMNPBKUEG-OCVGTWLNSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.43, ALogP 3.01, HBA 5, HBD 3, PSA 83.12, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZWTFFAWGDFSENC-PIKOESSRSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.43, ALogP 3.74, HBA 4, HBD 2, PSA 74.33, QED 0.32
Compound (SMILES): NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: MXAUXQJFMGNYJF-BSDSXHPESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 432.36, ALogP 3.07, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: PYKQFMTWCSFAKN-WJFTUGDTSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 446.39, ALogP 3.46, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZNATWVHYNKKTPG-UEQSERJNSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 439.64, ALogP 3.81, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): CC(C)(C)C1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)CC1
InChIKey: GGXKVQOQKPJGHQ-VUMAHSFWSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.71, ALogP 4.53, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCc2ccccn2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PSCWBIQFHYABIF-KAOXLYBCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.6, ALogP 2.56, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): CC(=O)c1csc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: CQOJQYSMCQPGKR-PIKOESSRSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.61, ALogP 3.1, HBA 6, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc(C(F)(F)F)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NSEFZNYMQDXGDN-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 482.57, ALogP 3.92, HBA 5, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2c(F)cc(F)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CUUGTDTVOLIBJP-IYRWYFENSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475.56, ALogP 3.54, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c(C)c1
InChIKey: NHFFFUVLSMLVHA-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 449.64, ALogP 3.74, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CC(=O)c1nc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cs1
InChIKey: FAVSLXGOTFAVQT-PLACYPQZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.64, ALogP 2.78, HBA 6, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cccc(Cl)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HXKCAPOWZOKBGF-NPDDRXJXSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.02, ALogP 3.92, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): Cc1coc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: YFCKCGZHHOTZMS-FCGDIQPGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 412.53, ALogP 2.74, HBA 5, HBD 2, PSA 87.47, QED 0.51
Compound (SMILES): CC(=O)c1cnc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)s1
InChIKey: HKUSBTCMDMAISZ-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 470.64, ALogP 2.78, HBA 6, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): CC(=O)c1cccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIKey: ZXSFGGSTONOHHU-UEQSERJNSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 449.6, ALogP 3.65, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(F)cc2Br)[C@@H]2C=C[C@H]1C21CC1
InChIKey: JGWLHOFEKMQUDP-IRMYBRCSSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 518.47, ALogP 4.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(F)c(Br)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RJGGGTBKGCSSSZ-IYRWYFENSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 518.47, ALogP 4.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)cc(F)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: VQZPLBLINVHJGT-NPDDRXJXSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 475.56, ALogP 3.54, HBA 3, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): Cc1nonc1CNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: RLXHBQPRRSGQJE-PIKOESSRSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.55, ALogP 1.81, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cccc(C(F)(F)F)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PMDIJQKGUIISBG-NPDDRXJXSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.57, ALogP 4.28, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): Cc1cc(C)cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIKey: BZMMOYJTWDOSPT-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 449.64, ALogP 3.74, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CC(=O)c1cccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIKey: KCQBOAXJVWWREZ-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 463.62, ALogP 3.33, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cccc(OC(F)F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OPVUDMZKGFSWDT-KAOXLYBCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.59, ALogP 3.72, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)ccn1
InChIKey: GVAKNVWYDBGEBB-IRMYBRCSSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.6, ALogP 2.53, HBA 5, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DAOWMOWRQDRAJL-KAOXLYBCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 507.57, ALogP 4.28, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): CC(=O)c1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: ADYKBYJCXNTIFB-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.62, ALogP 3.33, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(C(F)(F)F)ccc2Cl)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OMGIXJKPLQMAQO-IRMYBRCSSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 524.03, ALogP 4.8, HBA 3, HBD 2, PSA 61.44, QED 0.36