lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccccc1
InChIKey: MEUVGWZKYITVHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.62, ALogP 5.95, HBA 5, HBD 1, PSA 91.02, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CCC(=O)OCC)cccn12
InChIKey: OYPGLVDFSJQDQY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 513.04, ALogP 5.13, HBA 6, HBD 1, PSA 93.01, QED 0.34
Compound (SMILES): CN(C(=O)Cc1c(-c2nccs2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: XFMGKUKOHHVIPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 417.32, ALogP 4.97, HBA 5, HBD 0, PSA 50.5, QED 0.47
Compound (SMILES): CCCN(CCCCn1ccc2c(F)cccc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: FZGWFYACOMWHSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 210.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2cc(F)ccc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UVAUNLUVSFGRMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2ccc(F)cc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JDYYDLOQTJPFPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2cccc(F)c21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: BJKBVFNZRMPFPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): Br.Cc1cccc(-c2c(O)c(O)cc3c2CCNCC3c2ccccc2)c1
InChIKey: ACVFFLLCEGYOOX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 345.44, ALogP 4.35, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): Br.Oc1cc2c(c(-c3ccc(Cl)cc3)c1O)CCNCC2c1ccccc1
InChIKey: XHDBEBMUGPCISM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.86, ALogP 4.7, HBA 3, HBD 3, PSA 52.49, QED 0.58
Compound (SMILES): Br.Oc1cc2c(c(-c3ccc(F)cc3)c1O)CCNCC2c1ccccc1
InChIKey: SQVRLJOYTHTHLT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.41, ALogP 4.18, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): Br.Oc1cc2c(c(-c3ccc4ccccc4c3)c1O)CCNCC2c1ccccc1
InChIKey: HPGVTZSRTOLFTD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 381.48, ALogP 5.2, HBA 3, HBD 3, PSA 52.49, QED 0.42
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C)CC2)cc1
InChIKey: YBPLMSZYRHWSQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 349.43, ALogP 3.17, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CCN1CCC(Oc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)CC1
InChIKey: HIJRHPJHLUTNER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 363.46, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): CCCN1CCC(Oc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)CC1
InChIKey: JSJYNWJYBPRVNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CCCCN1CCC(Oc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)CC1
InChIKey: FBQZQGMQBBKOGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C(C)C)CC2)cc1
InChIKey: PYTUDUDDLQDLRW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): O=C1C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: TYNYHQJCZZXWGN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 385.38, ALogP 3.97, HBA 4, HBD 0, PSA 83.76, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1
InChIKey: FOJLLPFLWQTXFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 381.42, ALogP 1.84, HBA 8, HBD 2, PSA 114.17, QED 0.54
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CCCC3)n2)cc1
InChIKey: QFILLEUWIHDSLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 456.57, ALogP 3.43, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): COc1cccc(Nc2nc(SC)nc3[nH]cnc23)c1
InChIKey: YVHDDWASLJQYFN-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.35, ALogP 2.83, HBA 6, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): COc1cccc(Nc2nc(Cl)nc3c2ncn3C)c1
InChIKey: VFUQRMBJSIBFNP-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 289.73, ALogP 2.77, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): COc1cccc(Nc2nc(Cl)nc3c2ncn3C(C)C)c1
InChIKey: BUSWQNPLWYLUSJ-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.78, ALogP 3.81, HBA 6, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1cnns1
InChIKey: HFCYZXMHUIHAQI-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 220.26, ALogP 2.18, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): COc1ccc(CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)cc1
InChIKey: UFRHZESHLOCDBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.65, ALogP 5.95, HBA 6, HBD 1, PSA 100.25, QED 0.3
Compound (SMILES): COc1ccccc1CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: BEUCLPCKIJNJKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 535.65, ALogP 5.95, HBA 6, HBD 1, PSA 100.25, QED 0.3
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccc(Cl)cc1Cl
InChIKey: AQVGJFYRWKLBRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 574.51, ALogP 7.25, HBA 5, HBD 1, PSA 91.02, QED 0.25
Compound (SMILES): COCCNC(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: JBMXBXFCHWLZSC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: HEK-Blue-hTLR7 assay: HEK-Blue-hTLR7 cells were incubated at a density of 250,000˜450,000 cells/mL in a volume of 180 μL in a 96-well plate in Dulbecco's Modified Eagle's medium (DMEM) containing 4.5 g/L glucose, 50 U/mL penicillin, 50 mg/mL streptomycin, 100 mg/mL Normocin, 2 mM L-glutamine, 10% (V/V) heat-inactivated fetal bovine serum for 24 hrs. Then the HEK-Blue-hTLR-7 cells were incubated with addition of 20 μL test compound in a serial dilution in the presence of final DMSO at 1% and perform incubation under 37° C. in a CO2 incubator for 20 hrs. Then 20 μL of the supernatant from each well was incubated with 180 μL Quanti-blue substrate solution at 37° C. for 2 hrs and the absorbance was read at 620˜655 nm using a spectrophotometer. The signalling pathway that TLR7 activation leads to downstream NF-κB activation has been widely accepted, and therefore similar reporter assay was also widely used for evaluating TLR7 agonist (Tsuneyasu Kaisho and Takashi Tanaka, Trends in Immunology, Volume 29, Issue 7, July 2008, Pages 329.sci; Hiroaki Hemmi et al, Nature Immunology 3, 196-200 (2002)).
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.36, ALogP 0.13, HBA 7, HBD 3, PSA 127.92, QED 0.55
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-c4nccs4)cc32)cn1
InChIKey: ZEHRPEUWHHBEJK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.4, ALogP 2.18, HBA 7, HBD 2, PSA 102.48, QED 0.6
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2c1nc(O)n2Cc1cccc(CP(=O)(O)O)c1
InChIKey: FCMPRTNWZDHSNH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC cells assessed as stimulation of interferon release
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.4, ALogP 2.45, HBA 8, HBD 5, PSA 159.41, QED 0.27
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3c(F)cccc31)CC1CC1)CO2
InChIKey: RGWFYUYDDNFMLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2
InChIKey: GGBVFZYNEIARBB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2
InChIKey: RTBRYAGVXCGXOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 9.96 nM (pChEMBL 8)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cccc(F)c31)CC1CC1)CO2
InChIKey: CDFCDFGLNNVGET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): Br.Cc1cccc(-c2c(O)c(O)cc3c2CCN(C)CC3c2cccc(C)c2)c1
InChIKey: WKXBRVOJFDBSLP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.5, ALogP 5, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3-c2ccc3ccccc3c2)c1
InChIKey: LWWHHIDFSNZETQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 409.53, ALogP 5.85, HBA 3, HBD 2, PSA 43.7, QED 0.41
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: VKZPUEKTTUNOAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.5, ALogP 4.09, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C3CCCC3)CC2)cc1
InChIKey: RHHOWYRSSYGDGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 403.53, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C3CCCCC3)CC2)cc1
InChIKey: JTMUYOVETWILBX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.55, ALogP 4.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)C2)cc1
InChIKey: WIFJYCDZRGWRGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 375.47, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: IGXYXCWSBYCRDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.52, ALogP 4.16, HBA 7, HBD 1, PSA 89.77, QED 0.64
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1
InChIKey: RNDQOIVOIGWXEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.52, ALogP 1.77, HBA 9, HBD 2, PSA 117.41, QED 0.43
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1C
InChIKey: UQEPZHPATDPKPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.4, ALogP 1.58, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cn1
InChIKey: QATLAOQMVQMMNA-BHGWPJFGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.33, ALogP 4.43, HBA 4, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IOQHKVXGXHYAJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.49, ALogP 3.45, HBA 6, HBD 2, PSA 134.11, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: YAZDYWJYFOMTQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.95, ALogP 3.97, HBA 6, HBD 2, PSA 134.11, QED 0.4
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: RJEMQAFTKQBSDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.58, ALogP 4.74, HBA 6, HBD 1, PSA 100.25, QED 0.48
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CC(N)=O
InChIKey: KXMDFTICCRAXTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.52, ALogP 3.19, HBA 6, HBD 2, PSA 134.11, QED 0.58
Compound (SMILES): CNC(=O)CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: GYGPGXNVFWUCET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 2, PSA 120.12, QED 0.53
Compound (SMILES): CN(C)C(=O)CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: FMNPVVIUHASJEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.6, ALogP 4.18, HBA 6, HBD 1, PSA 111.33, QED 0.52
Compound (SMILES): COc1cc(Nc2nc(NCCCN)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: IMQAXTSZPBVLKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.43, ALogP 1.35, HBA 9, HBD 4, PSA 141.82, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3O)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XQBGYUQLHOJLQM-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.48, ALogP 2.3, HBA 9, HBD 4, PSA 136.03, QED 0.45
Compound (SMILES): COCCOc1nc(N)c2nc(S)n(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIKey: UTMHSCRYHINWDI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.44, ALogP 2.17, HBA 9, HBD 3, PSA 125.38, QED 0.29
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCN(C)CC3)c2n1
InChIKey: KJASIFRODXFHPR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 584.68, ALogP 0.11, HBA 12, HBD 2, PSA 161.14, QED 0.2
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CCC(=O)OC(C)(C)C)c2n1
InChIKey: BIYOUZFLPZEEKM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 600.67, ALogP 1.98, HBA 12, HBD 2, PSA 180.96, QED 0.19
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)C1COc2ccccc2O1
InChIKey: WFRVZENQQASYRN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.36, ALogP 3.53, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2c[nH]cn2)cc1)C1COc2ccccc2O1
InChIKey: ZCAQGEOLBJBISN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 321.34, ALogP 2.86, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: VGRBFVDNFGSMNW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 351.36, ALogP 2.86, HBA 5, HBD 2, PSA 85.47, QED 0.75
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: OQWZIAVXCYIZNN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 408.46, ALogP 2.8, HBA 6, HBD 2, PSA 88.71, QED 0.63
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3c(F)cccc31)C1CCC1)CO2
InChIKey: YMDLBNGECVYLRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 288.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2
InChIKey: MRAMSUSGNRFHDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 241.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2
InChIKey: SSFDPERWQHCWII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 123.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cccc(F)c31)C1CCC1)CO2
InChIKey: PYLFJHQGWYOKKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C3CCCC3)C2)cc1
InChIKey: WXHMKENPFHORLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.5, ALogP 4.09, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCCN(C3CCC3)CC2)cc1
InChIKey: QILACADJNNDLKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.53, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCCN(C3CCCC3)CC2)cc1
InChIKey: UYLPCDWAUMDYPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.55, ALogP 4.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCC(N3CCCC3)C2)cc1
InChIKey: RWNXKETUEWVUIP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 389.5, ALogP 4.09, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIKey: MYLOKGPRUSRDBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 358.43, ALogP 1.84, HBA 7, HBD 2, PSA 101.8, QED 0.72
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIKey: XYZNJJAFIUQYLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.48, ALogP 1.85, HBA 8, HBD 2, PSA 111.03, QED 0.55
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCCOC(C)C)cc3)n2)n1C
InChIKey: YDAZSMGTKCIGJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.56, ALogP 3.02, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCN(C)C)cc3)n2)n1C
InChIKey: HIKMYPBLGKUYLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.52, ALogP 1.77, HBA 8, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIKey: VORFQISDCVONQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.51, ALogP 2.2, HBA 8, HBD 1, PSA 102.24, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cn1
InChIKey: IKOGHFWBOWBGFE-SRZZPIQSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.78, ALogP 4.07, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc3c(c2)nc(NC(=O)c2ccc(C#N)cc2)n3CCC(N)=O)cc1
InChIKey: GKLXUBYGZISONL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.53, ALogP 3.62, HBA 6, HBD 2, PSA 134.11, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N(C)c2ccc3c(c2)nc(NC(=O)c2ccc(C#N)cc2)n3CCC(N)=O)cc1
InChIKey: QVNRUMIEALUOHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.53, ALogP 3.32, HBA 7, HBD 2, PSA 143.34, QED 0.38
Compound (SMILES): CN(C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: JMGKVLRBHUHFFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 550.5, ALogP 4.21, HBA 7, HBD 2, PSA 143.34, QED 0.34
Compound (SMILES): CN(C(=O)c1cccnc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: VKRCGESNHINTGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.49, ALogP 2.71, HBA 7, HBD 2, PSA 147, QED 0.43
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1ccnc1
InChIKey: DAMJBUUVVWRAQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.61, ALogP 4.99, HBA 7, HBD 1, PSA 108.84, QED 0.36
Compound (SMILES): CN1CCN(CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1
InChIKey: LWIRXSJZDXSXHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 527.67, ALogP 3.95, HBA 7, HBD 1, PSA 97.5, QED 0.5
Compound (SMILES): CN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1
InChIKey: ZPHYAXPSDMTUGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.7, ALogP 4.34, HBA 7, HBD 1, PSA 97.5, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: DVAXQAPODFQWRX-HOTGVXAUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.49, ALogP 2.27, HBA 9, HBD 4, PSA 141.82, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: DVAXQAPODFQWRX-CVEARBPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.49, ALogP 2.27, HBA 9, HBD 4, PSA 141.82, QED 0.45
Compound (SMILES): CCOC(=O)N1CC(N)=Nc2ccccc2C1
InChIKey: KSPYSBGOHKNAHP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells by NF-kappaB luciferase reporter gene assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 1.65, HBA 4, HBD 1, PSA 67.92, QED 0.8
Compound (SMILES): CCN(CC)C(=O)N1CC(N)=Nc2ccccc2C1
InChIKey: ZGUWVOMFPNBEOK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells by NF-kappaB luciferase reporter gene assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 260.34, ALogP 1.95, HBA 3, HBD 1, PSA 61.93, QED 0.88
Compound (SMILES): CN(C)CCNc1nc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: NBTOWFLEICHOOL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as blockade of CpG oligonucleotide-induced immune response by NF-kappaB luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.48, ALogP 4.94, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CN(C)CCOc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12
InChIKey: AVZWCYTVUMJYQE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as blockade of CpG oligonucleotide-induced immune response by NF-kappaB luciferase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.52, ALogP 2.99, HBA 6, HBD 0, PSA 44.73, QED 0.64
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](N)Cc1ccccc1
InChIKey: DOYRSNGXUKTQCJ-DZUOILHNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.75, ALogP 7.29, HBA 5, HBD 1, PSA 78.62, QED 0.14
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1N
InChIKey: QLQDFBOLZONHCZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 246.31, ALogP 1.6, HBA 4, HBD 2, PSA 67.17, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN(C)C
InChIKey: HZPYFFXQDMHITB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.35, ALogP 1.98, HBA 4, HBD 2, PSA 70.25, QED 0.85
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(-c2ccccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: USMIUYUTXWJTSL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: HRBJVYYIBYQKRV-TYZXPVIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.45, ALogP 3.24, HBA 3, HBD 3, PSA 80.14, QED 0.62
Compound (SMILES): CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UFSULTLEIKMZQU-OMOCHNIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(O[C@H]2CC[C@@H](N3CCCC3)CC2)cc1
InChIKey: OXYRVSPLWYNARN-TYKWCNGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.53, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(O[C@H]2CC[C@H](N3CCCC3)CC2)cc1
InChIKey: OXYRVSPLWYNARN-XUTJKUGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.53, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: HOYKNPXNYUOCRM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human histamine H2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C
InChIKey: KVJXNCXRESCVKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.51, ALogP 2.34, HBA 8, HBD 2, PSA 111.03, QED 0.52
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3CC(C)C)n2)cc1
InChIKey: DHWHLFAGRRCACI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.56, ALogP 2.97, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1
InChIKey: CHCQXFQJHTYEHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.55, ALogP 2.99, HBA 8, HBD 1, PSA 102.24, QED 0.54
Compound (SMILES): CN(C(=O)c1ccncc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: OIRRXAJVSBXTIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 467.49, ALogP 2.71, HBA 7, HBD 2, PSA 147, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
InChIKey: NWUSHDACDTZXCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.49, ALogP 3.44, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)ccc1C#N
InChIKey: BEYXTEAJDUMVTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.53, ALogP 3.62, HBA 6, HBD 2, PSA 134.11, QED 0.42
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(=O)N1CCNCC1
InChIKey: HREIMJBGVAQVLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.66, ALogP 3.53, HBA 7, HBD 2, PSA 123.36, QED 0.47
Compound (SMILES): CN1CCN(C(=O)CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1
InChIKey: LQSWRIATHMQJMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.68, ALogP 3.87, HBA 7, HBD 1, PSA 114.57, QED 0.47
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(CC(=O)c1ccc(Cl)cc1)n2CCc1ccccc1
InChIKey: FOLGNYGVRBEDSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.07, ALogP 6.9, HBA 4, HBD 0, PSA 55.2, QED 0.24
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(N)n2CCC(N)=O
InChIKey: VIZZIFTYDVKPCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.43, ALogP 2.04, HBA 5, HBD 2, PSA 107.24, QED 0.87
Compound (SMILES): CCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: KCRBCTHTKFTEOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.58, ALogP 3.97, HBA 6, HBD 2, PSA 134.11, QED 0.5
Compound (SMILES): COc1ccccc1Nc1nc(N[C@H]2CCCC[C@H]2N)n2ccnc2c1C(N)=O
InChIKey: QOLVVSMHPZMZGR-OLZOCXBDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.26, HBA 8, HBD 4, PSA 132.59, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)c1
InChIKey: QTQUGUWDCMAQRW-CABCVRRESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.47, ALogP 2.26, HBA 8, HBD 4, PSA 132.59, QED 0.5
Compound (SMILES): COc1ccc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc1
InChIKey: DVIGASXUWCPKAT-CABCVRRESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 395.47, ALogP 2.26, HBA 8, HBD 4, PSA 132.59, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(-c3nc(NCCN4CCOCC4)c4ccccc4n3)cc2)CC1
InChIKey: DPBUIYRVIADVFD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as blockade of CpG oligonucleotide-induced immune response by NF-kappaB luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.57, ALogP 2.79, HBA 7, HBD 1, PSA 56.76, QED 0.64
Compound (SMILES): CN(C)CCNc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12
InChIKey: QYSDZDWFJBQSFW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as blockade of CpG oligonucleotide-induced immune response by NF-kappaB luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.54, ALogP 3.02, HBA 6, HBD 1, PSA 47.53, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccc(-c3ccccc3)cc12)[C@@H](C)CC)C(=O)NCCCOC(=O)CCCCCCCCCCC
InChIKey: CYOVBYPOSDXEMR-NGRHPCQNSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HE293 cells co-transfected with pELAM by luciferase reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1052.39
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)NCCC(O)CCCCCCCCCCCCC
InChIKey: IJGIUMWHJXOATN-RSYQANTGSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HE293 cells co-transfected with pELAM by luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1032.44
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12)[C@@H](C)CC)C(=O)NCCC(O)CCCCCCCCCCCCC
InChIKey: SNCBQVGTAAZCGS-XTQKABAFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HE293 cells co-transfected with pELAM by luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1138.57