lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition Assay: HER2: The compounds' inhibition of target modulation were determined as follows: BT474 cells were sorted in 96 well plates (20000 cells/well) with the DMEM medium containing 10% FBS overnight and then treated with tested compounds at a series of concentrations (3 μM, 0.3 μM, 0.1 μM, 0.03 μM, 0.01 μM, 0.003 μM, 0.001 μM, 0.0001 μM. The plates were incubated for 4 h at 37° C. with 5% CO2 and then the HER2 (Y1248) phosphorylation level of cells in each well were measured with MSD Kit (Phospho-ErbB2 (Tyr1248) Assay Whole Cell Lysate Kit: Cat # K151CLD-3). The assay is a electrochemiluminescent method (MESO SCALE DISCOVERY) for determining both phosphorylated and total HER2 of cells with an MSD SECTOR® Imager and then the ratio of p-HER2/total HER2 can be generated by the machine. The percentage of inhibition was got from formula: % inhibition=100×[1−(ratio of sample well−ratio of Min ctrl well)/(ratio of Max−Ratio of Min ctrl well)]. The IC50 values were further calculated as the compounds concentration required for 50% inhibition in best-fit curves using Prism GraphPad 7.0 or Microsoft Xlfit softwar
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR: The compounds' inhibition of target modulation were determined as follows: NCI-H838 cells were sorted in 96 well plates (20000 cells/well) with the DMEM medium containing 1% FBS overnight and then treated with tested compounds at a series of concentrations (3 μM, 0.3 μM, 0.1 μM, 0.03 μM, 0.01 μM, 0.003 μM, 0.001 μM, 0.0001 μM). The plates were incubated for 4 h at 37° C. with 5% CO2 followed by the stimulation of recombinant hEGF (100 ng/ml for 10 Min, RD, Cat #236-EG) and then the EGFR (Y1068) phosphorylation level of cells in each well were measured with MSD Kit (MULTI-SPOT®96 4-Spot HB Prototype EGFR Triplex ANALYTES: pEGFR(Tyr1068), pEGFR(Tyr1173), Total EGFR (Cat # N45ZB-1). The assay is a electrochemiluminescent method (MESO SCALE DISCOVERY) for determining both phosphorylated and total EGFR of cells with an MSD SECTOR® Imager and then the ratio of p-EGFR/total EGFR can be generated by the machine. The percentage of inhibition was used the formula: % inhibition=100×[1−(ratio of sample well−ratio of Min ctrl well)/ (ratio of MaxRatio of Min ctrl well)]. The IC50 values were further calculated as the compounds concentration required for 50% inhibition in best-fit curves using Prism GraphPad 7.0 or Microsoft Xlfit software.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): CC(C)(CCCOc1ccc(/C=C/c2ccsc2)cc1)C(=O)O
InChIKey: JWBIWNRKEKVJHI-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in HEK293 cells incubated for 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.45, ALogP 5.19, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: UPRKHNRGBDTKKR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 584.68, ALogP 5.71, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: BUXKFYFTEUSIDH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 614.71, ALogP 5.72, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: KNFNMFRIDTZZML-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 614.71, ALogP 5.72, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: XWQMHAWINBSVOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 549.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 614.71, ALogP 5.72, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: IRSIXMZKWGJBDL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 644.74, ALogP 5.73, HBA 9, HBD 3, PSA 148.94, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: XTHFKSGQJGECGR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 598.71, ALogP 5.75, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LQFJUBHVTBZRBF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 628.74, ALogP 5.76, HBA 8, HBD 3, PSA 139.71, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: VDQVKSHPXITIDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 628.74, ALogP 5.76, HBA 8, HBD 3, PSA 139.71, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: RLJXWYMANSDHRA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 628.74, ALogP 5.76, HBA 8, HBD 3, PSA 139.71, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: FOGGUCJFKCJKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 658.76, ALogP 5.77, HBA 9, HBD 3, PSA 148.94, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LBCVYJXWEBCACR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 658.76, ALogP 5.77, HBA 9, HBD 3, PSA 148.94, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3F)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: SUJUZSXFSKWECJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 616.7, ALogP 5.89, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LZNURXSBVXEBHU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 616.7, ALogP 5.89, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LOILLKMLEXWOPH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 591.72, ALogP 4.6, HBA 8, HBD 3, PSA 133.72, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: OILLZFKKZFXHHY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 605.75, ALogP 4.99, HBA 8, HBD 3, PSA 133.72, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCN(C)CC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: PWIKVWDNLUERHL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 620.76, ALogP 3.76, HBA 9, HBD 3, PSA 136.96, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: USENLZLFWBYRHY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 607.72, ALogP 3.84, HBA 9, HBD 3, PSA 142.95, QED 0.21
Compound (SMILES): CCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)Nc4nnn[nH]4)cc3)c2c1
InChIKey: UNLUQZXLCPIKOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.64, ALogP 4.92, HBA 7, HBD 3, PSA 130.48, QED 0.23
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: KKHRXEQLXVZWFH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.64, ALogP 4.92, HBA 7, HBD 3, PSA 130.48, QED 0.25
Compound (SMILES): CCCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)Nc4nnn[nH]4)cc3)c2c1
InChIKey: HUWHKRGAGCVALG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.67, ALogP 5.31, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC(C)(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: WYRPHDHIWMGHEK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 550.67, ALogP 5.31, HBA 7, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: IJMNERSYDWVIIM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 570.66, ALogP 6.03, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: FWTFRDCXSJWXPR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 600.68, ALogP 6.04, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: GJBKBHBYRPQQFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JCEMICPRKZFLLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 587.68, ALogP 5.08, HBA 9, HBD 2, PSA 104.62, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NYVLCULBBGEPQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 601.71, ALogP 5.38, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: PKSQIHFZQJKHSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 539.64, ALogP 3.97, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JHNKOTINEQSIRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 553.67, ALogP 4.36, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JIGMYAOWLPJYDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.65, ALogP 4.29, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FDBMOTUNLOPNNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 553.67, ALogP 4.53, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C(F)(F)F)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: XPZUKNRZGLALLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 579.58, ALogP 4.43, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(N(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ITWMMRVAYBEPLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 554.66, ALogP 3.48, HBA 10, HBD 2, PSA 107.86, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(-c3ccccc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FPAUYFFDYRSLII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 587.68, ALogP 5.08, HBA 9, HBD 2, PSA 104.62, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(-c3ccc(-c4ccccc4)cc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BJINZCTTXCLMHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 663.78, ALogP 6.74, HBA 9, HBD 2, PSA 104.62, QED 0.16
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sccc2CC1
InChIKey: QXENIDYJYZUXDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CCc2ccccc2Cc2sccc2CC1
InChIKey: KOZDJSANCQUJOB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2ccsc2CC1
InChIKey: XSPGVWRPBIUSAP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: ZBPNGKUYZAIANH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.5, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: SITQSHZFILPALT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.46, ALogP 4.52, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)CCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: VAFLNRINUNLKKQ-QVWIHFFISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-DTyr6-His5-GnRH from human type 1 GnRH receptor expressed in HEK293 cell membranes after 16 to 19 hrs by gamma counting analysis
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1236.4
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: WCLKTXBTBXBVSK-YFWBWJTRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-DTyr6-His5-GnRH from human type 1 GnRH receptor expressed in HEK293 cell membranes after 16 to 19 hrs by gamma counting analysis
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1250.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) autophosphorylation after 2 hrs by cell-based assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O.Cl
InChIKey: AVRHWGLIYGJSOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Ala,Tyr) (6:3:1) as substrate after 20 mins by ELISA
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 375.4, ALogP 5.11, HBA 5, HBD 2, PSA 67.27, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3c(C)nc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: IKPAGBVWKQJVOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 539.64, ALogP 4.03, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: HWYGNESKQHUAQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 509.61, ALogP 4.02, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: KDHUBWDTIWMZCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.64, ALogP 4.11, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCCC)nc32)c1
InChIKey: CBLTZDNYINHEBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.67, ALogP 4.5, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1
InChIKey: KCSPSTCXDZCZFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 553.67, ALogP 4.5, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): CN(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: VIVMNDCFIZHJAT-ZKKXHLJNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 471.92, ALogP 4.35, HBA 7, HBD 2, PSA 88.61, QED 0.5
Compound (SMILES): CC1Oc2c(cccc2C(=O)NCCCN2CCCc3ccccc32)NC1=O
InChIKey: LYAPTTNKIRHVBK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated H3-K56Ac from human CREBBP bromodomain by alpha screen assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 379.46, ALogP 2.98, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated H3-K56Ac from human CREBBP bromodomain by alpha screen assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: ZVYCZICBBIUVHC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.55, ALogP 4.43, HBA 6, HBD 0, PSA 56.32, QED 0.43
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1F
InChIKey: ZJDSITLRPIMJOP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain by isothermal titration calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.57, ALogP 4.57, HBA 7, HBD 0, PSA 65.55, QED 0.37
Compound (SMILES): COc1ccc(CCc2cc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1F
InChIKey: GGJHHQLJAYYHJC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain by isothermal titration calorimetry
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.58, ALogP 5.18, HBA 6, HBD 0, PSA 52.66, QED 0.35
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to human SMARCA4 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration calorimetry
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 by isothermal titration calorimetry
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): COC(=O)c1cc(N)cc(-c2c(C)noc2C)c1
InChIKey: CEGDWRFGPGOTIM-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to recombinant human his-tagged ATAD2 expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 246.27, ALogP 2.33, HBA 5, HBD 1, PSA 78.35, QED 0.65
Compound (SMILES): O=C(CCCCCc1cn(-c2ccccc2-c2ccccc2)nn1)NCc1cccnc1
InChIKey: DSTUESGRPXXFBJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacteria assessed as reduction in NADH formation using [14C]NAM as substrate measured for 1 hr by coupled enzymatic assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 425.54, ALogP 4.75, HBA 5, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): O=C(CCCCCc1cn(-c2ccccc2-c2ccccc2)nn1)NCCc1cccnc1
InChIKey: MUYWBGVUCXUXRK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacteria assessed as reduction in NADH formation using [14C]NAM as substrate measured for 1 hr by coupled enzymatic assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.56, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H]3CCC(=O)N3)CC2)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: IRAPOLPESDTBJK-WGXSSYHUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-DTyr6-His5-GnRH from human type 1 GnRH receptor expressed in HEK293 cell membranes after 16 to 19 hrs by gamma counting analysis
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1146.32
Compound (SMILES): COc1ccc(-c2cnc3c(NC(=O)C4CC4)snc3c2)cc1OC
InChIKey: AKJJLQHGGYYLNW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.42, ALogP 3.72, HBA 6, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): COc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccccc1
InChIKey: QXQOBCBJOCQFRK-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.63, ALogP 5.77, HBA 6, HBD 1, PSA 67.71, QED 0.27
Compound (SMILES): COc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1cccc(Br)c1
InChIKey: JEEVMYLVUPBCFP-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.53, ALogP 6.53, HBA 6, HBD 1, PSA 67.71, QED 0.21
Compound (SMILES): C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)C(O)(CCN(C)C)c1ccccc1
InChIKey: DZMUNSHMBCIBDH-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.71, ALogP 6.88, HBA 6, HBD 1, PSA 67.71, QED 0.16
Compound (SMILES): C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)C(O)(CCN(C)C)c1cccc(Br)c1
InChIKey: VBVMGRCNUWHODZ-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 638.61, ALogP 7.65, HBA 6, HBD 1, PSA 67.71, QED 0.13
Compound (SMILES): C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)C(O)(CCN(C)C)c1ccc(Br)cc1
InChIKey: TXZGGVBUNOVBHL-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 638.61, ALogP 7.65, HBA 6, HBD 1, PSA 67.71, QED 0.13
Compound (SMILES): C=CCCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCCC=C)C(O)(CCN(C)C)c1ccc(Br)cc1
InChIKey: KNMXVWXMVVIKDE-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 666.66, ALogP 8.43, HBA 6, HBD 1, PSA 67.71, QED 0.09
Compound (SMILES): COc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccc2ccccc2c1
InChIKey: IXLSBDXBCUSOJH-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 557.69, ALogP 6.92, HBA 6, HBD 1, PSA 67.71, QED 0.21
Compound (SMILES): COc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccc(Br)cc1
InChIKey: QDRJSIIKIUXVRU-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.53, ALogP 6.53, HBA 6, HBD 1, PSA 67.71, QED 0.21
Compound (SMILES): COc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: FSIFTUHBPHJAAD-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.69, ALogP 6.92, HBA 6, HBD 1, PSA 67.71, QED 0.21
Compound (SMILES): CN(C)CCC(O)(c1cccc(Br)c1)C1c2cc3ccccc3nc2OCC/C=C\CCOc2nc3ccccc3cc21
InChIKey: GHGVFXRKINKBLR-ARJAWSKDSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis ATP synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 638.61, ALogP 7.62, HBA 6, HBD 1, PSA 67.71, QED 0.2
Compound (SMILES): COc1ccc(-c2cnc3c(NC(=O)c4ccccc4)snc3c2)cc1OC
InChIKey: HUVNXBZVUCRXTO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.45, ALogP 4.63, HBA 6, HBD 1, PSA 73.34, QED 0.54
Compound (SMILES): COc1ccc(-c2cnc3c(OC(C)C)snc3c2)cc1OC
InChIKey: SRDJIUFBPXBMLJ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.41, ALogP 4.16, HBA 6, HBD 0, PSA 53.47, QED 0.7
Compound (SMILES): CCC(C)Oc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12
InChIKey: OJHRMTDMXHQPQR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 344.44, ALogP 4.55, HBA 6, HBD 0, PSA 53.47, QED 0.66
Compound (SMILES): CCCCOc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12
InChIKey: GBOAEGAXXFQQDL-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.44, ALogP 4.55, HBA 6, HBD 0, PSA 53.47, QED 0.59
Compound (SMILES): COc1ccc(-c2cnc3c(OCCC(C)C)snc3c2)cc1OC
InChIKey: XCJBLMCWYVBSRF-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.46, ALogP 4.8, HBA 6, HBD 0, PSA 53.47, QED 0.61
Compound (SMILES): COc1ccc(-c2cnc3c(OC4CCCCC4)snc3c2)cc1OC
InChIKey: YQVOITPHANWYQT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.47, ALogP 5.09, HBA 6, HBD 0, PSA 53.47, QED 0.63
Compound (SMILES): CCOc1snc2cc(-c3ccsc3)cnc12
InChIKey: VMHOWQQDTZXPSV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 262.36, ALogP 3.82, HBA 5, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): CC(C)Oc1snc2cc(-c3ccsc3)cnc12
InChIKey: ISXUKNDTNGWYPE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 276.39, ALogP 4.21, HBA 5, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCN(C(C)=O)CC4)snc3c2)cc1OC
InChIKey: QHWSFQUANDMMDO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.49, ALogP 3.04, HBA 7, HBD 0, PSA 67.79, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(c2snc3cc(-c4ccc(OC)c(OC)c4)cnc23)CC1
InChIKey: HNVNIXVKFLTBMJ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.51, ALogP 3.65, HBA 8, HBD 0, PSA 77.02, QED 0.61
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCCN(C)CC4)snc3c2)cc1OC
InChIKey: MOUORQYAHTXHRL-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.51, ALogP 3.52, HBA 7, HBD 0, PSA 50.72, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3c(NC4CCNCC4)snc3c2)cc1OC
InChIKey: IJRBPMWYMVBJBO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.48, ALogP 3.54, HBA 7, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCC(C)CC4)snc3c2)cc1OC
InChIKey: MCPRVFPRWWGRME-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged GAK (unknown origin) assessed as binding of DNA-tagged-GAK to immobilized ligand by qPCR analysis relative to control
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.49, ALogP 4.61, HBA 6, HBD 0, PSA 47.48, QED 0.67
Compound (SMILES): Cc1cn([C@H]2C[C@H]3O[C@@](OP(=O)(O)O)(c4ccccc4)OC[C@H]3O2)c(=O)[nH]c1=O
InChIKey: OWGPEXAIKXJYQP-VMUDFCTBSA-N
Target: 5'(3')-deoxyribonucleotidase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPB1
Assay: Inhibition of N-terminal hexaHis-tagged human mitochondrial 5'(3')-deoxynucleotidase using dUMP as substrate
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 426.32, ALogP 0.47, HBA 8, HBD 3, PSA 149.31, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@@](OP(=O)(O)O)(c4ccccc4)OC[C@H]3O2)cc1/C=C/P(=O)(O)O
InChIKey: WLHKBUHCMSLRMH-OAIWFRFLSA-N
Target: 5'(3')-deoxyribonucleotidase, cytosolic type (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCD5
Assay: Inhibition of N-terminal hexaHis-tagged human cytosolic 5'(3')-deoxynucleotidase using dUMP as substrate
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 518.31, ALogP 0.31, HBA 9, HBD 5, PSA 206.84, QED 0.33