lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1
InChIKey: ATKUMLMUBZNHEI-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1
InChIKey: LWVFMDTWYOYNOZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in HEK cells
Measurement: Ki = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: ADEZIYQYXOGZGX-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: GNSVRFWTXROQNX-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: SSDMBNZIVGRMCO-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 7269 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): Cc1nnc(-c2cccc(-c3cnn4ccc(NCCN)nc34)c2)o1
InChIKey: XYDAVXLWFUQNSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.37, ALogP 2.13, HBA 8, HBD 2, PSA 107.16, QED 0.57
Compound (SMILES): c1cncc(CNc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)c1
InChIKey: WTJIDWOBNGLCKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1
InChIKey: WSWQLECWQBCTGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3O)cc2C(F)(F)F)n1
InChIKey: IYZFFPCLHISQMQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 355.3, ALogP 3.42, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: XTKDQPFUOFAMRL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Affinity On-target Cellular interaction: (Inhibition of [14C]lactate uptake in SiHa cells) EUB0002482a SLC16A1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 309.32, ALogP 3.13, HBA 4, HBD 1, PSA 70.75, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccc(N3CCCC3)cc2oc1=O
InChIKey: AZGXIHFVKOMJRL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 259.26, ALogP 2.09, HBA 4, HBD 1, PSA 70.75, QED 0.84
Compound (SMILES): CC(C)CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: CDHCPJUXYQLWFD-IZMYCKBJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.42, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: HGIRIKHYYMPDAG-IZMYCKBJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 261.39, ALogP 3.65, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C(/C=C/C=C/C=C/c1cccs1)N1CCCCC1
InChIKey: IOXFTHWVGPAEOG-DEVQJBAHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.4, ALogP 3.89, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C(/C=C/C=C/C=C/c1cccs1)N1C=CCCC1
InChIKey: PQZFVGYQXOZIIR-DEVQJBAHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 271.38, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CC(C)CC(=O)OC/C=C\CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: UXKHBPOYZOPFIH-MKAYIHSVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 373.52, ALogP 4.53, HBA 4, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): CCCCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: AGJAUFUNZWHLKE-SQIWNDBBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 279.47, ALogP 5.01, HBA 1, HBD 1, PSA 29.1, QED 0.3
Compound (SMILES): CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: RVYUTDKHUFWTFC-RFYAXJIXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.45, ALogP 4.79, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): CCCCCCCCC/C=C/C=C/C(=O)N1CCCCC1
InChIKey: ARLNCELWGQDJPO-QDTXCPDVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 291.48, ALogP 5.25, HBA 1, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): CCCCC/C=C\CC/C=C/C=C/C(=O)N1CCCCC1
InChIKey: DHGGORSOUREXQR-INAOPUJYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.46, ALogP 5.03, HBA 1, HBD 0, PSA 20.31, QED 0.25
Compound (SMILES): C=CC1OC1/C=C/C#CC#CC#CC
InChIKey: ZJMXHGIVVFPAJY-ZHACJKMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 182.22, ALogP 1.53, HBA 1, HBD 0, PSA 12.53, QED 0.36
Compound (SMILES): COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2COC(=O)CC(C)C)ccc1O
InChIKey: OUNVTMYSIGQAQF-UXHIBOPISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.49, ALogP 4.43, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YJEHDWIPGKAQHO-SRWWWFMASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YOVLDSYJIOXDAH-SRWWWFMASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCC(=O)Nc5ccccc5N)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: FVZDLGVIWKVAIO-GHCWVHGPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 709.8, ALogP 6.78, HBA 11, HBD 4, PSA 159.83, QED 0.06
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: KGUUBLYZGPDUEE-AOVYYMIUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 633.65, ALogP 4.23, HBA 11, HBD 5, PSA 173.91, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: OIAFJHJHFMRPHJ-FPMZXNSHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 647.68, ALogP 4.62, HBA 11, HBD 5, PSA 173.91, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: HTZHPYRITOSRMT-DKJDTLJOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 661.71, ALogP 5.01, HBA 11, HBD 5, PSA 173.91, QED 0.07
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: DJNOJHKLQULBBK-AOVYYMIUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 633.65, ALogP 4.23, HBA 11, HBD 5, PSA 173.91, QED 0.09
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(Cl)cc1
InChIKey: MEMMCDMPWYZJEF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 314.77, ALogP 3.67, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: HHBHAJJFIBUNBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as inhibition of PGD2-mediated attenuation of forskolin-induced cAMP accumulation incubated for 60 mins by scintillation counting method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 348.32, ALogP 4.04, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: ONPHGIGUECRBRL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as inhibition of PGD2-mediated attenuation of forskolin-induced cAMP accumulation incubated for 60 mins by scintillation counting method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.22, ALogP 4.33, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc([S+](C)[O-])cc1
InChIKey: DNGTZZLWXYWZHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.42, ALogP 2.76, HBA 4, HBD 1, PSA 78.18, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YOPFAMROKXHVCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]NVP-QAW039 from human DP2 receptor expressed in CHO cell membranes by TopCount scintillation assay
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.26, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FSNSTDVQWKJMHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as inhibition of PGD2-mediated attenuation of forskolin-induced cAMP accumulation incubated for 60 mins by scintillation counting method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.32, ALogP 2.93, HBA 5, HBD 1, PSA 98.26, QED 0.57
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: QFEGGVFNZHCEMI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 324.39, ALogP 4.63, HBA 3, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: OXKAJZZOXOQXJH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.41, ALogP 4.64, HBA 4, HBD 1, PSA 55.73, QED 0.51
Compound (SMILES): CCn1ccc2c3nc(-c4ccccc4)cc(Cn4ccnc4)c3ccc21
InChIKey: JJBBGSQNJYBGBL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 352.44, ALogP 5.12, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): Cc1cc(Cn2ccnc2)c2ccc3[nH]ccc3c2n1
InChIKey: GERRNWFCANEYCL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 262.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): CCn1ccc2c3c(Cn4ccnc4)cc(-c4ccccc4)nc3ccc21
InChIKey: ZFYXQRAKMAWFHN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 352.44, ALogP 5.12, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(Cn3cncn3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: ZOVMLGBTXVPKFU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.03, HBA 5, HBD 1, PSA 68.62, QED 0.53
Compound (SMILES): CCn1ccc2c3c(Cn4cncn4)cc(-c4ccccc4)nc3ccc21
InChIKey: CFSABHQRTGUEMV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: RUHMDDXJMOMYPP-JCNRUKLBSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.3, ALogP -0.26, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2c(F)cc(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: USDWHJYRVIFTFL-WXGVOPGSSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.29, ALogP -0.12, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): CCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSOPYIWJVCVZBS-VSSNEEPJSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QBPZWWWMCXGUGR-URWOTSEESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 265.35, ALogP 0.45, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FHXBMYLMALYFIH-UCVINUNTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 280.32, ALogP -0.54, HBA 5, HBD 5, PSA 101.82, QED 0.51
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)NCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: BLJDXAHXBFOGFN-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.35, ALogP -0.86, HBA 5, HBD 5, PSA 101.82, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: SBHQBODSTOEYJS-ZZVMUTNWSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 310.35, ALogP -0.53, HBA 6, HBD 5, PSA 111.05, QED 0.51
Compound (SMILES): CCCCNC(=O)C[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SOHCMNMIHBITMP-RULNCXCMSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.33, ALogP -1.26, HBA 5, HBD 5, PSA 101.82, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)C[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: BVRCUEHFCXFAMN-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c1
InChIKey: WYBUTYCBQCLUCR-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: WPWFXIQFNHKPER-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: CEGZQQJJZTVXGU-NIHBDADESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 308.38, ALogP 0.08, HBA 5, HBD 5, PSA 101.82, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: ZUNFCYVSQGOCSA-IUNOTWKLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.41, ALogP 0.38, HBA 5, HBD 5, PSA 101.82, QED 0.55
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccccc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CEGAEQCPMPNZTL-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QNUUTXVYAYGIJX-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VQVFUTSDZFDIRA-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: QNGGTGHMURBNHO-FPMZXNSHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 647.68, ALogP 4.62, HBA 11, HBD 5, PSA 173.91, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: KGVOWETXUIRKOC-DKJDTLJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 661.71, ALogP 5.01, HBA 11, HBD 5, PSA 173.91, QED 0.07
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: CTNSZXMMRDLSRR-MHTDFPPDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NVALQOKYFLEKOH-MHTDFPPDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VGRRIOODVFQTNF-MBGUIITASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 592.6, ALogP 3.89, HBA 11, HBD 4, PSA 154.04, QED 0.12
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AAFJVGMNCZVUHO-GEYQZXRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: OIFWZSQDVZIEMH-GEYQZXRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YSTZYFSMFFDQMZ-YDMFLEDISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 606.63, ALogP 4.28, HBA 11, HBD 4, PSA 154.04, QED 0.11
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: BBHRSVZELVEQMJ-TYDXHICZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: GLWAWVVEABXNPB-TYDXHICZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: REKPBEKUNFMZNT-WVGCQFFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 620.66, ALogP 4.67, HBA 11, HBD 4, PSA 154.04, QED 0.1
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: WCTKRCRAZCFSSL-YZCUKXFTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: RWMCODKVQIQYDV-YZCUKXFTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: MANNQXGOGDCTLP-KCZUQOQJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 634.68, ALogP 5.06, HBA 11, HBD 4, PSA 154.04, QED 0.09
Compound (SMILES): CCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KXYWMKRIKCLADT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.49, ALogP 3.48, HBA 6, HBD 1, PSA 81.7, QED 0.73
Compound (SMILES): CCCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: VFVIUYYQHAEKJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.51, ALogP 3.87, HBA 6, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NPWUBXHYMWVDKN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.48, ALogP 3.12, HBA 5, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): COC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NKVKCTYTQNQNIH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 379.46, ALogP 3.55, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: LJRIZWAWUQHHTF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.49, ALogP 3.94, HBA 6, HBD 1, PSA 81.7, QED 0.72
Compound (SMILES): CCCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KDYJIWZXMZGJQG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.51, ALogP 4.33, HBA 6, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): CC(C)OC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FNTWGXGOCVTLKR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.51, ALogP 4.32, HBA 6, HBD 1, PSA 81.7, QED 0.69
Compound (SMILES): COC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: MWMLZWBDIRKPMD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.44, ALogP 3.51, HBA 7, HBD 0, PSA 78.9, QED 0.43
Compound (SMILES): CCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: JOSPLESHDLLQSD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.47, ALogP 3.9, HBA 7, HBD 0, PSA 78.9, QED 0.4
Compound (SMILES): CCCOC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: NDWDLJQCZNKAHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.5, ALogP 4.29, HBA 7, HBD 0, PSA 78.9, QED 0.37
Compound (SMILES): CC(C)OC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FWECVAAARPJXSH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.5, ALogP 4.29, HBA 7, HBD 0, PSA 78.9, QED 0.38
Compound (SMILES): CNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: LYYLWOIDTXRRLW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.46, ALogP 3.09, HBA 6, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SEMPSRFAOIWVCV-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.61, ALogP 5.46, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): COc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O
InChIKey: HTHLDJJBNQWUJJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 436.5, ALogP 5.6, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O
InChIKey: OAUIRSVJXOFAOO-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by Dixon plot method
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccncc3)CC2)cc1
InChIKey: SKEMXKKWOARREN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7A receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccccn3)CC2)cc1
InChIKey: ADYXBCBUZBBOEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7A receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3cccnc3)CC2)cc1
InChIKey: SLBBDGGSZQLWAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7A receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccncc3)CC2)cc1
InChIKey: IAGKNQVEHDNSKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7A receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1
InChIKey: BGXXETBYBGTKEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.49, ALogP 1.61, HBA 8, HBD 0, PSA 64.88, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCOCCOCCF)nn2)CC1
InChIKey: WTAVHOMZPZTGNJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.54, ALogP 1.63, HBA 9, HBD 0, PSA 74.11, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)CC1
InChIKey: SSVIIFPCYYWMIA-LASHMREHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 437.47, ALogP -0.44, HBA 10, HBD 3, PSA 116.34, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)nn2)CC1
InChIKey: WHDATORJGMRETC-OUUBHVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.47, ALogP -0.44, HBA 10, HBD 3, PSA 116.34, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCF)cc3)nn2)CC1
InChIKey: LHYAIPJNIYZFAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.48, ALogP 2.95, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCF)cc3)nn2)CC1
InChIKey: XUOARYPFOGJNNV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.51, ALogP 3.34, HBA 7, HBD 0, PSA 55.65, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1
InChIKey: NJTHDWRTKWUXOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.59, ALogP 2.98, HBA 9, HBD 0, PSA 74.11, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOCCF)cc3)nn2)CC1
InChIKey: GVZVJCKGJVWISH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.56, ALogP 3.35, HBA 8, HBD 0, PSA 64.88, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)cc3)nn2)CC1
InChIKey: UYUTUOIZGIGQQA-VIVFLBMVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 587.65, ALogP 1.16, HBA 12, HBD 3, PSA 134.8, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCCCCCF)nn2)CC1
InChIKey: UQNPMHBOQOCPSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.49, ALogP 3.14, HBA 6, HBD 0, PSA 46.42, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCF)nn2)CC1
InChIKey: FLNGBOIVGQBOBU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.44, ALogP 1.59, HBA 7, HBD 0, PSA 55.65, QED 0.63
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37