lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIKey: QBMVSTFFMINBKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.42, ALogP 3.37, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)nc34)cc2)cn1
InChIKey: ZLPZSHJTTWBCCD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.46, ALogP 3.46, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCCC5)nc34)cc2)cn1
InChIKey: FBBJFNNZHXLBCQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.47, ALogP 3.52, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(-c5nccn5C)nc34)cc2)cn1
InChIKey: ZPRRYBVGWOTQNB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.44, ALogP 3.68, HBA 7, HBD 1, PSA 87.44, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)cc34)cc2)cn1
InChIKey: PKVBYJSJCFQYQW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.46, ALogP 3.73, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: VYWUTAQQVFMHBW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: RMOAHCIFLAJLMD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.51, ALogP 3.75, HBA 6, HBD 1, PSA 86.27, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: XZWGYUDHWRFVLU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.44, ALogP 3.98, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CC(C)(F)C5)cc34)cc2)cn1
InChIKey: IKNDNTIDNPFLAC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.47, ALogP 4.07, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(N)ncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: NUIUYBDMUVUCKC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.42, ALogP 3.84, HBA 5, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: HAEDHIQEQOEOHP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 383.46, ALogP 3.78, HBA 5, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(N5CCOC5=O)cc34)cc2)cn1
InChIKey: UEMDLSOAXRVEIR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.43, ALogP 3.84, HBA 6, HBD 1, PSA 86.27, QED 0.58
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CC(C)CCCSc1nc(O)cc(O)n1
InChIKey: DISIRTGDKVLGBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 228.32, ALogP 2.42, HBA 5, HBD 2, PSA 66.24, QED 0.46
Compound (SMILES): CCCCCCCSc1nc(O)cc(O)n1
InChIKey: MAMXFPPSHNQQHI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 242.34, ALogP 2.95, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCSc1nc(O)cc(O)n1
InChIKey: KREXHIFCGOGJJX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 256.37, ALogP 3.34, HBA 5, HBD 2, PSA 66.24, QED 0.42
Compound (SMILES): CCCCCCCCCCCCSc1nc(O)cc(O)n1
InChIKey: NICJIGQVBSYRHW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 312.48, ALogP 4.9, HBA 5, HBD 2, PSA 66.24, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCSc1nc(O)cc(O)n1
InChIKey: GACUADRCXFAFEC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 340.53, ALogP 5.68, HBA 5, HBD 2, PSA 66.24, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCCSc1nc(O)cc(O)n1
InChIKey: AGZQPVQOOXJGEV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.59, ALogP 6.46, HBA 5, HBD 2, PSA 66.24, QED 0.2
Compound (SMILES): C#CCCSc1nc(O)cc(O)n1
InChIKey: LPWPEVVUBLBBLJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 196.23, ALogP 1, HBA 5, HBD 2, PSA 66.24, QED 0.33
Compound (SMILES): C#CCCCSc1nc(O)cc(O)n1
InChIKey: FRIJPFWSAQDIFE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 210.26, ALogP 1.39, HBA 5, HBD 2, PSA 66.24, QED 0.34
Compound (SMILES): CCC#CCCSc1nc(O)cc(O)n1
InChIKey: YIIKVKADICYSBD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 224.28, ALogP 1.78, HBA 5, HBD 2, PSA 66.24, QED 0.35
Compound (SMILES): CC/C=C\CCSc1nc(O)cc(O)n1
InChIKey: CBLJETOONBDEQN-ARJAWSKDSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 226.3, ALogP 2.34, HBA 5, HBD 2, PSA 66.24, QED 0.35
Compound (SMILES): Oc1cc(O)nc(SCC2CCC2)n1
InChIKey: DRKNCMSRTYQRRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 212.27, ALogP 1.78, HBA 5, HBD 2, PSA 66.24, QED 0.59
Compound (SMILES): N#CCCCCc1nc(O)cc(O)n1
InChIKey: LLTJDGKJIFDICK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP 1.12, HBA 5, HBD 2, PSA 90.03, QED 0.7
Compound (SMILES): OCCCCCCCCSc1nc(O)cc(O)n1
InChIKey: JJXSLXSZNZXSJC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.37, ALogP 2.31, HBA 6, HBD 3, PSA 86.47, QED 0.36
Compound (SMILES): Oc1cc(O)nc(SCCc2ccccc2)n1
InChIKey: BWPQYVVQLYVCMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 248.31, ALogP 2.22, HBA 5, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): Oc1cc(O)nc(SCCCc2ccccc2)n1
InChIKey: GMDYFGCKEKGNAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 262.33, ALogP 2.61, HBA 5, HBD 2, PSA 66.24, QED 0.49
Compound (SMILES): Oc1cc(O)nc(SCCCCc2ccccc2)n1
InChIKey: LABYUMHKNMNLQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 276.36, ALogP 3, HBA 5, HBD 2, PSA 66.24, QED 0.48
Compound (SMILES): Oc1cc(O)nc(SCCCCCc2ccccc2)n1
InChIKey: HLWARXCJPRTCJI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 290.39, ALogP 3.39, HBA 5, HBD 2, PSA 66.24, QED 0.46
Compound (SMILES): CCc1ccc(CSc2nc(O)cc(O)n2)cc1
InChIKey: SUKNZTNVKAUQKY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 262.33, ALogP 2.74, HBA 5, HBD 2, PSA 66.24, QED 0.65
Compound (SMILES): CCCCCCOc1cc(O)nc(SCCCCCC)n1
InChIKey: UJLIITOBZGELKA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.48, ALogP 4.81, HBA 5, HBD 1, PSA 55.24, QED 0.34
Compound (SMILES): CCCCCCSc1nc(OCCCCCCCO)cc(=O)[nH]1
InChIKey: IQUZOWCCGFQBEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.51, ALogP 3.76, HBA 5, HBD 2, PSA 75.21, QED 0.31
Compound (SMILES): CCCCCCSc1nc(O)cc(=O)n1C
InChIKey: WOUDMSYMXWLODR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.34, ALogP 2.16, HBA 5, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): CCCCCCSc1nc(O)cc(=O)n1Cc1ccccc1
InChIKey: XWSGOJNSICURAT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.44, ALogP 3.67, HBA 5, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): Nc1cc(O)nc(SCCCCc2ccccc2)n1
InChIKey: NERFRYUUMOUDHO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.38, ALogP 2.88, HBA 5, HBD 2, PSA 72.03, QED 0.48
Compound (SMILES): Nc1cc(N)nc(SCCCCc2ccccc2)n1
InChIKey: ZNFBITVDEQLVHY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.39, ALogP 2.76, HBA 5, HBD 2, PSA 77.82, QED 0.48
Compound (SMILES): Cc1cc(O)nc(SCCCCc2ccccc2)n1
InChIKey: OEBLEODRHUZDRC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.39, ALogP 3.61, HBA 4, HBD 1, PSA 46.01, QED 0.5
Compound (SMILES): Oc1cc(C(F)(F)F)nc(SCCCCc2ccccc2)n1
InChIKey: WPUYMIJVZPCINX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.36, ALogP 4.32, HBA 4, HBD 1, PSA 46.01, QED 0.49
Compound (SMILES): Cc1c(O)nc(SCCCCc2ccccc2)nc1O
InChIKey: ZAILZNBUHKCBKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.39, ALogP 3.31, HBA 5, HBD 2, PSA 66.24, QED 0.49
Compound (SMILES): CCCCCc1nc(O)cc(O)n1
InChIKey: ICQDTVBLZPUBMJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 3669 nM (pChEMBL 5.429999828338623)
Descriptors: MW 182.22, ALogP 1.62, HBA 4, HBD 2, PSA 66.24, QED 0.69
Compound (SMILES): CC(C)CCCc1nc(O)cc(O)n1
InChIKey: OTIGUDGRAQTPGV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 196.25, ALogP 1.87, HBA 4, HBD 2, PSA 66.24, QED 0.77
Compound (SMILES): CCCCCCc1nc(O)cc(O)n1
InChIKey: XSKVCCPQWVIINJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 196.25, ALogP 2.01, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): CCCCCCCc1nc(O)cc(O)n1
InChIKey: PIZZYTFFGVZGFW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 210.28, ALogP 2.4, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): CCCCCCCCc1nc(O)cc(O)n1
InChIKey: XNOQCXYLENRRBL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 224.3, ALogP 2.79, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): CCCCCCCCCc1nc(O)cc(O)n1
InChIKey: PCTASNXYTJZGDA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): CCCCCCCC(C)c1nc(O)cc(O)n1
InChIKey: KLNCUXZZIJROQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.33, ALogP 3.35, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): CCc1ccc(CCc2nc(O)cc(O)n2)cc1
InChIKey: NSARQZQFIUDSFI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 244.29, ALogP 2.24, HBA 4, HBD 2, PSA 66.24, QED 0.87
Compound (SMILES): CCCCCCCCNc1nc(O)cc(O)n1
InChIKey: YDPBWVCXMOOGHL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 239.32, ALogP 2.66, HBA 5, HBD 3, PSA 78.27, QED 0.61
Compound (SMILES): CCCCCCCCc1cc(O)nc(O)n1
InChIKey: FFUCZOVRXSEBIS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 224.3, ALogP 2.79, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): CCCCCCCCc1cc(O)cc(O)n1
InChIKey: TVYSAOILNYPWAD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 223.32, ALogP 3.4, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment by luminescence assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human GST-tagged PPAR-gamma LBD expressed in Escherichia coli BL21 after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 > 98400 nM (pChEMBL 4.006999969482422)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(F)cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: WRIGKAXYBAIJRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human GST-tagged PPAR-gamma LBD expressed in Escherichia coli BL21 after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1ccc(F)c(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: SQNZXGQBXPCSHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human GST-tagged PPAR-gamma LBD expressed in Escherichia coli BL21 after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: RXAHPSAJLZTHFP-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human GST-tagged PPAR-gamma LBD expressed in Escherichia coli BL21 after 30 mins in presence of fluorescein ligand FLA-A by fluorescence polarization assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 458.9, ALogP 5.1, HBA 6, HBD 1, PSA 102.1, QED 0.5
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C)cc3)oc2C)ccc1F
InChIKey: VMWSFPAZQCVKJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 2182 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.44, ALogP 4.33, HBA 6, HBD 1, PSA 102.1, QED 0.55
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(F)cc3)oc2C)ccc1F
InChIKey: SXJBAMWBIIITKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 446.41, ALogP 4.16, HBA 6, HBD 1, PSA 102.1, QED 0.55
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccccc3)oc2C)ccc1F
InChIKey: SMWMXAAVHPEELJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 8607 nM (pChEMBL 5.070000171661377)
Descriptors: MW 428.42, ALogP 4.02, HBA 6, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)ccc1F
InChIKey: SCUUQJZQQAXYLF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 2062 nM (pChEMBL 5.690000057220459)
Descriptors: MW 496.41, ALogP 5.04, HBA 6, HBD 1, PSA 102.1, QED 0.44
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)ccc1F
InChIKey: XNQSRMZMKDJXQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 512.41, ALogP 4.92, HBA 7, HBD 1, PSA 111.33, QED 0.4
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1F
InChIKey: HKEVLHGDVKEOOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 484.52, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.46
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(S(C)(=O)=O)cc3)oc2C)ccc1F
InChIKey: VTQJOGORTCKCOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.51, ALogP 3.42, HBA 8, HBD 1, PSA 136.24, QED 0.46
Compound (SMILES): CCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: FOYCSFNQEARQLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 4273 nM (pChEMBL 5.369999885559082)
Descriptors: MW 476.89, ALogP 5.06, HBA 6, HBD 1, PSA 102.1, QED 0.46
Compound (SMILES): CCCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: IGBGKFRTXCLXHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.92, ALogP 5.45, HBA 6, HBD 1, PSA 102.1, QED 0.4
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1ccc(F)c(CN(CC(=O)O)C(=O)OCCCF)c1
InChIKey: SBBPLUZHEBFRQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 4383 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.91, ALogP 5.4, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): CCCCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: HZJAQFFAMSTVOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 504.94, ALogP 5.84, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1ccc(F)c(CN(CC(=O)O)C(=O)OCC(C)C)c1
InChIKey: XCSGPDSJZUDEOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.94, ALogP 5.7, HBA 6, HBD 1, PSA 102.1, QED 0.38
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cc(OCc3nc(-c4ccc(Cl)cc4)oc3C)ccc2F)cc1
InChIKey: HWLOTFCWNLWRGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 538.96, ALogP 6.42, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2cc(OCc3nc(-c4ccc(Cl)cc4)oc3C)ccc2F)cc1
InChIKey: FQXZXTFBYWVCIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPAR-gamma expressed in HEK cells by transactivation assay
Measurement: EC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.96, ALogP 6.12, HBA 7, HBD 1, PSA 111.33, QED 0.25
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC
InChIKey: LUMCNRKHZRYQOV-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells in presence of FITC-labeled SETDB1-K1170me3/H3K27me3/ANRIL-LoopC RNA by fluorescence anisotropy assay
Measurement: Ki = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 398.46, ALogP 2.38, HBA 5, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3ccc(N)c(C)c3)CC2)c1OC
InChIKey: BWYRGIPARXBEPD-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells in presence of FITC-labeled SETDB1-K1170me3/H3K27me3/ANRIL-LoopC RNA by fluorescence anisotropy assay
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 413.47, ALogP 1.96, HBA 6, HBD 1, PSA 94.33, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1C
InChIKey: XYKKNURWZFUFLO-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells in presence of FITC-labeled SETDB1-K1170me3/H3K27me3/ANRIL-LoopC RNA by fluorescence anisotropy assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.59, ALogP 2.14, HBA 7, HBD 1, PSA 114.48, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3ccc(NC(N)=O)c(C)c3)CC2)c1OC
InChIKey: NTIGRKZXFHGVSZ-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells in presence of FITC-labeled SETDB1-K1170me3/H3K27me3/ANRIL-LoopC RNA by fluorescence anisotropy assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 1.87, HBA 6, HBD 2, PSA 123.43, QED 0.66
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3cc(C)c(N)c(C)c3)CC2)c1OC
InChIKey: YILNDDKBZNDBKQ-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells in presence of FITC-labeled SETDB1-K1170me3/H3K27me3/ANRIL-LoopC RNA by fluorescence anisotropy assay
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.5, ALogP 2.27, HBA 6, HBD 1, PSA 94.33, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1c(C)cc(OCC(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1C
InChIKey: QMQHZVSJVVBADA-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells in presence of FITC-labeled SETDB1-K1170me3/H3K27me3/ANRIL-LoopC RNA by fluorescence anisotropy assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 2.45, HBA 7, HBD 1, PSA 114.48, QED 0.54
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)COc3cc(C)c(NC(N)=O)c(C)c3)CC2)c1OC
InChIKey: VAYMMQHPVMPGQI-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells in presence of FITC-labeled SETDB1-K1170me3/H3K27me3/ANRIL-LoopC RNA by fluorescence anisotropy assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 470.53, ALogP 2.17, HBA 6, HBD 2, PSA 123.43, QED 0.64
Compound (SMILES): O=C(NO)c1ccc(=O)n(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1
InChIKey: PGDFFDROLRCGBE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.19, HBA 6, HBD 2, PSA 83.8, QED 0.38
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)CO1
InChIKey: NIFMGFBDIXMUCR-QFIPXVFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 435.48, ALogP 1.16, HBA 6, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1
InChIKey: QVUIOMYYJBWMPV-NRFANRHFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.45, ALogP 1.75, HBA 6, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1
InChIKey: QVUIOMYYJBWMPV-OAQYLSRUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.45, ALogP 1.75, HBA 6, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1
InChIKey: ULVFEMHCOXBJMW-NRFANRHFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.47, ALogP 1.32, HBA 5, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#CC#CCCO)cc2)C(=O)O1
InChIKey: VUVLELOWABJCNV-AWEZNQCLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 314.3, ALogP 0.25, HBA 5, HBD 3, PSA 99.1, QED 0.42
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#CC#CCCCO)cc2)C(=O)O1
InChIKey: BBSSYBXDSOJAQN-HNNXBMFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 328.32, ALogP 0.64, HBA 5, HBD 3, PSA 99.1, QED 0.33
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#CC#C[C@H]3C[C@@H]3CO)cc2)C(=O)O1
InChIKey: KJGGZFHEYYNKDF-LZWOXQAQSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.34, ALogP 0.5, HBA 5, HBD 3, PSA 99.1, QED 0.42
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)cc2)C(=O)O1
InChIKey: PMYQIOIMVDUCFX-HNNXBMFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 310.31, ALogP 1.28, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): COc1cc(C#CC#CC2CC2)ccc1N1C[C@@H](C(=O)NO)OC1=O
InChIKey: CIJBEWGYIWQQOE-INIZCTEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.34, ALogP 1.29, HBA 5, HBD 2, PSA 88.1, QED 0.49
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)cc2F)C(=O)O1
InChIKey: RQGVMBGGKLEDTG-HNNXBMFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.3, ALogP 1.42, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): Nc1cc(N2C[C@@H](C(=O)NO)OC2=O)ccc1C#CC#CC1CC1
InChIKey: NOZWUZKDKBFVNG-HNNXBMFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.32, ALogP 0.86, HBA 5, HBD 3, PSA 104.89, QED 0.32
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)c([N+](=O)[O-])c2)C(=O)O1
InChIKey: KEPWJXINCBIWDT-HNNXBMFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.31, ALogP 1.19, HBA 6, HBD 2, PSA 122.01, QED 0.36
Compound (SMILES): O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)c(F)c2)C(=O)O1
InChIKey: LMMNMYIURWAKDB-HNNXBMFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.3, ALogP 1.42, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): c1cc(COc2ccc3[nH]nc(-c4nc5cc(N6CCCCC6)ccc5[nH]4)c3c2)ccn1
InChIKey: WKBBXEFFMXFCMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.51, ALogP 5.07, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): Clc1cnccc1COc1ccc2[nH]nc(-c3nc4cc(N5CCCCC5)ccc4[nH]3)c2c1
InChIKey: ZXCOSHSIMXFWIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 458.95, ALogP 5.72, HBA 5, HBD 2, PSA 82.72, QED 0.35
Compound (SMILES): Clc1cncc(Cl)c1COc1ccc2[nH]nc(-c3nc4cc(N5CCCCC5)ccc4[nH]3)c2c1
InChIKey: HBUSYBXCVOFPIP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 493.4, ALogP 6.38, HBA 5, HBD 2, PSA 82.72, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: VLQRVOAJCWFFQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: AHYITWBFECTSSJ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 11.83 nM (pChEMBL 7.929999828338623)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1
InChIKey: FYDWDCIFZSGNBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO cells assessed as inhibition of oxotremorine-stimulated intracellular calcium release preincubated for 20 mins followed by oxotremorine addition measured every 0.5 to 1 secs for 15 mins by fluo-4AM dye based FLIPR assay
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 597.76, ALogP 4.84, HBA 6, HBD 2, PSA 108.21, QED 0.35
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: INBJJAFXHQQSRW-STOWLHSFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NS(=O)(=O)Nc1ccccc1Br
InChIKey: DGIPSOYFGRRDRH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.22, ALogP 2.63, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIKey: CROAHZBZORYJHI-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.33, ALogP 3.38, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)[nH]n(-c2ccccc2)c1=O
InChIKey: VOPQYGRBHXFGDR-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.33, ALogP 3.08, HBA 8, HBD 2, PSA 140.9, QED 0.41