lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1
InChIKey: MTUBQYRAPYNXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.674 nM (pChEMBL 9.170000076293945)
Descriptors: MW 473.87, ALogP 3.26, HBA 8, HBD 2, PSA 119.12, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as reduction in Ethoxyresorufin O-deethylation at 1 to 25 uM by UPLC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): COC1=CC(N(CCN(Cc2ccccc2N)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)CC(OC)=C1
InChIKey: HWWQXUZGAMVNAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 553.71, ALogP 5.16, HBA 9, HBD 1, PSA 94.56, QED 0.25
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)noc4C)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: PDKDOPJQPKXNCT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in HEK293T cells assessed as H3K27me3 levels incubated for 48 hrs by flow cytometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.33, ALogP 4.77, HBA 4, HBD 1, PSA 79.2, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4OC)cc23)c1F
InChIKey: WWFRKJRFAARQTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BQ as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.51, ALogP 3.7, HBA 8, HBD 2, PSA 136.16, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(Cc2cccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NOOKOYPSNNYWOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 457.56, ALogP 5.45, HBA 8, HBD 0, PSA 65.3, QED 0.32
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)NO
InChIKey: CDTJUAMUMLOLCG-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition Assay: The inhibitions of activities of HDAC enzymes by the compounds N1'-[3-fluoro-4-[[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluoro phenyl)cyclopropane-1,1-dicarboxamide prepared in Example 9 and N1'-[3-fluoro-4-[[7-[6-(hydroxyamino)-6-oxohexyloxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluo rophenyl)cyclopropane-1,1-dicarboxamide prepared in Example 13 were measured by Reaction Biology Corporation (Reaction Biology Corp., One Great Valley Parkway, Suite 2, Malvern, PA 19355, USA . http://www.reactionbiology.com/pages/hdac.htm). The HDAC enzymes tested include the following 11 HDAC isoforms: HDAC1, HDAC2, HDAC3, HDAC4, HDAC5, HDAC6, HDAC7, HDAC8, HDAC9, HDAC10 and HDAC11.Specific steps were as follows: The compound of the present invention was dissolved in dimethyl sulfoxide (DMSO) to make a stock solution of 10 mM. The stock solution was diluted in 4-fold series starting from 10 mM to prepare 10 different dosages.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.64, ALogP 6.12, HBA 8, HBD 4, PSA 148.11, QED 0.06
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(O)CCNCC5)c4)nc3c2)c1
InChIKey: LLLHXFXUIWPWMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 514.63, ALogP 4.17, HBA 9, HBD 2, PSA 97.56, QED 0.34
Compound (SMILES): COc1cc(OCCO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: QJZANLWCNGSFGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 488.59, ALogP 4.02, HBA 8, HBD 2, PSA 99.63, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PHOLJWMEQMFEMO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.58, ALogP 4.57, HBA 8, HBD 1, PSA 77.33, QED 0.35
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1.Cl
InChIKey: PYJDPABTHPQPLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.61, ALogP 3.39, HBA 9, HBD 2, PSA 106.43, QED 0.32
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: ARMOWUIZJHLBIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.51, ALogP 2.39, HBA 9, HBD 2, PSA 114.63, QED 0.39
Compound (SMILES): Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: UISOZEPWNXYPCK-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3K p110gamma using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.88, ALogP 2.88, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc3ncccc3n2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CVGMBUVWKDQMIA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.58, ALogP 5.27, HBA 9, HBD 0, PSA 83.12, QED 0.29
Compound (SMILES): Cc1cc(-c2cc(OC(F)(F)F)ccc2Cl)cc(C)c1OCCCC(=O)O
InChIKey: KRJOUGOTSWPYDG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 assessed as induction of beta-arrestin recruitment
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.8, ALogP 5.77, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: WQZQCVQJRSEWLU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.47, ALogP 4.59, HBA 6, HBD 1, PSA 76.16, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2cccc(O)c2n1)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: DMOLFVGCLPCFQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 180 mins followed by substrate addition measured for 1 hr by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC(C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DPRCWKSNIPIOOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 529.65, ALogP 3.77, HBA 9, HBD 1, PSA 111.63, QED 0.33
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC(O)CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AVEPOXATJSYYGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.51, ALogP 1.89, HBA 9, HBD 3, PSA 125.63, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1
InChIKey: MTUBQYRAPYNXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.708 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.87, ALogP 3.26, HBA 8, HBD 2, PSA 119.12, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in diclofenac 4-hydroxylation at 1 to 25 uM by UPLC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): COC1=CC(N(CCN(Cc2ccccc2N)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)CC(OC)=C1
InChIKey: HWWQXUZGAMVNAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 553.71, ALogP 5.16, HBA 9, HBD 1, PSA 94.56, QED 0.25
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)noc4C)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: PDKDOPJQPKXNCT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.33, ALogP 4.77, HBA 4, HBD 1, PSA 79.2, QED 0.63
Compound (SMILES): COc1cc(OC)cc(N(Cc2cccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NOOKOYPSNNYWOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.56, ALogP 5.45, HBA 8, HBD 0, PSA 65.3, QED 0.32
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)NO
InChIKey: CDTJUAMUMLOLCG-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition Assay: The inhibitions of activities of HDAC enzymes by the compounds N1'-[3-fluoro-4-[[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluoro phenyl)cyclopropane-1,1-dicarboxamide prepared in Example 9 and N1'-[3-fluoro-4-[[7-[6-(hydroxyamino)-6-oxohexyloxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluo rophenyl)cyclopropane-1,1-dicarboxamide prepared in Example 13 were measured by Reaction Biology Corporation (Reaction Biology Corp., One Great Valley Parkway, Suite 2, Malvern, PA 19355, USA . http://www.reactionbiology.com/pages/hdac.htm). The HDAC enzymes tested include the following 11 HDAC isoforms: HDAC1, HDAC2, HDAC3, HDAC4, HDAC5, HDAC6, HDAC7, HDAC8, HDAC9, HDAC10 and HDAC11.Specific steps were as follows: The compound of the present invention was dissolved in dimethyl sulfoxide (DMSO) to make a stock solution of 10 mM. The stock solution was diluted in 4-fold series starting from 10 mM to prepare 10 different dosages.
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 634.64, ALogP 6.12, HBA 8, HBD 4, PSA 148.11, QED 0.06
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(O)CCNCC5)c4)nc3c2)c1
InChIKey: LLLHXFXUIWPWMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.63, ALogP 4.17, HBA 9, HBD 2, PSA 97.56, QED 0.34
Compound (SMILES): COc1cc(OCCO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: QJZANLWCNGSFGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.59, ALogP 4.02, HBA 8, HBD 2, PSA 99.63, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PHOLJWMEQMFEMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 460.58, ALogP 4.57, HBA 8, HBD 1, PSA 77.33, QED 0.35
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1.Cl
InChIKey: PYJDPABTHPQPLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 503.61, ALogP 3.39, HBA 9, HBD 2, PSA 106.43, QED 0.32
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: ARMOWUIZJHLBIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 462.51, ALogP 2.39, HBA 9, HBD 2, PSA 114.63, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc3ncccc3n2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CVGMBUVWKDQMIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 505.58, ALogP 5.27, HBA 9, HBD 0, PSA 83.12, QED 0.29
Compound (SMILES): Cc1cc(-c2cc(OC(F)(F)F)ccc2Cl)cc(C)c1OCCCC(=O)O
InChIKey: KRJOUGOTSWPYDG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at mouse GPR120 assessed as induction of beta-arrestin recruitment
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.8, ALogP 5.77, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: WQZQCVQJRSEWLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.47, ALogP 4.59, HBA 6, HBD 1, PSA 76.16, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2cccc(O)c2n1)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: DMOLFVGCLPCFQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 240 mins followed by substrate addition measured for 1 hr by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(OC/C(=C/F)CN)cc1
InChIKey: OWNSXNXYELKDSO-DHZHZOJOSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: SSAO Activity Assay: Amine oxidase activity of recombinant hSSAO, hMAO-A, and hMAO-B isoforms are measured using the MAO-Glo assay kit (Promega, V1402). Ten nL test compounds (with DMSO as vehicle, 0.1% v/v for hSSAO, hMAO-A and hMAO-B) were added into assay plates by Echo, and pre-incubated with 5 μL of enzyme for 30 mins at room temperature before the addition of 5 μL of luminogenic substrate. The substrate concentration is 40 μM for human recombinant SSAO, 40 μM for human recombinant MAO-A, and 4 μM for human recombinant MAO-B. The hSSAO and hMAO-A assays were conducted in the MAO-A reaction buffer in the kit, and the MAO-B assay was conducted in the MAO-B reaction buffer. Oxidation of the substrate was conducted for 1 hr, before the addition of detecting reagent according the manufacture's protocol. The IC50 value of the tested compounds was calculated by fitting the dose response curve using a 4-parameter non-linear regression routine.
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 280.34, ALogP 2.41, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC(C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DPRCWKSNIPIOOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 529.65, ALogP 3.77, HBA 9, HBD 1, PSA 111.63, QED 0.33
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC(O)CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AVEPOXATJSYYGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.51, ALogP 1.89, HBA 9, HBD 3, PSA 125.63, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1
InChIKey: MTUBQYRAPYNXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 0.757 nM (pChEMBL 9.119999885559082)
Descriptors: MW 473.87, ALogP 3.26, HBA 8, HBD 2, PSA 119.12, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as reduction in S-mephenytoin-4-hydroxylation at 1 to 25 uM by UPLC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): COC1=CC(N(CCN(Cc2ccccc2N)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)CC(OC)=C1
InChIKey: HWWQXUZGAMVNAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 553.71, ALogP 5.16, HBA 9, HBD 1, PSA 94.56, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(Cc2cccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NOOKOYPSNNYWOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.56, ALogP 5.45, HBA 8, HBD 0, PSA 65.3, QED 0.32
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)NO
InChIKey: CDTJUAMUMLOLCG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition Assay: The inhibitions of activities of HDAC enzymes by the compounds N1'-[3-fluoro-4-[[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluoro phenyl)cyclopropane-1,1-dicarboxamide prepared in Example 9 and N1'-[3-fluoro-4-[[7-[6-(hydroxyamino)-6-oxohexyloxy]-6-methoxy-4-quinolyl]oxy]phenyl]-N1-(4-fluo rophenyl)cyclopropane-1,1-dicarboxamide prepared in Example 13 were measured by Reaction Biology Corporation (Reaction Biology Corp., One Great Valley Parkway, Suite 2, Malvern, PA 19355, USA . http://www.reactionbiology.com/pages/hdac.htm). The HDAC enzymes tested include the following 11 HDAC isoforms: HDAC1, HDAC2, HDAC3, HDAC4, HDAC5, HDAC6, HDAC7, HDAC8, HDAC9, HDAC10 and HDAC11.Specific steps were as follows: The compound of the present invention was dissolved in dimethyl sulfoxide (DMSO) to make a stock solution of 10 mM. The stock solution was diluted in 4-fold series starting from 10 mM to prepare 10 different dosages.
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 634.64, ALogP 6.12, HBA 8, HBD 4, PSA 148.11, QED 0.06
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(O)CCNCC5)c4)nc3c2)c1
InChIKey: LLLHXFXUIWPWMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 514.63, ALogP 4.17, HBA 9, HBD 2, PSA 97.56, QED 0.34
Compound (SMILES): COc1cc(OCCO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: QJZANLWCNGSFGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 488.59, ALogP 4.02, HBA 8, HBD 2, PSA 99.63, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PHOLJWMEQMFEMO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.58, ALogP 4.57, HBA 8, HBD 1, PSA 77.33, QED 0.35
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1.Cl
InChIKey: PYJDPABTHPQPLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.61, ALogP 3.39, HBA 9, HBD 2, PSA 106.43, QED 0.32
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: ARMOWUIZJHLBIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 462.51, ALogP 2.39, HBA 9, HBD 2, PSA 114.63, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc3ncccc3n2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CVGMBUVWKDQMIA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.58, ALogP 5.27, HBA 9, HBD 0, PSA 83.12, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: WQZQCVQJRSEWLU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.47, ALogP 4.59, HBA 6, HBD 1, PSA 76.16, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2cccc(O)c2n1)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: DMOLFVGCLPCFQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(OC/C(=C/F)CN)cc1
InChIKey: OWNSXNXYELKDSO-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: SSAO Activity Assay: Amine oxidase activity of recombinant hSSAO, hMAO-A, and hMAO-B isoforms are measured using the MAO-Glo assay kit (Promega, V1402). Ten nL test compounds (with DMSO as vehicle, 0.1% v/v for hSSAO, hMAO-A and hMAO-B) were added into assay plates by Echo, and pre-incubated with 5 μL of enzyme for 30 mins at room temperature before the addition of 5 μL of luminogenic substrate. The substrate concentration is 40 μM for human recombinant SSAO, 40 μM for human recombinant MAO-A, and 4 μM for human recombinant MAO-B. The hSSAO and hMAO-A assays were conducted in the MAO-A reaction buffer in the kit, and the MAO-B assay was conducted in the MAO-B reaction buffer. Oxidation of the substrate was conducted for 1 hr, before the addition of detecting reagent according the manufacture's protocol. The IC50 value of the tested compounds was calculated by fitting the dose response curve using a 4-parameter non-linear regression routine.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.34, ALogP 2.41, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC(C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DPRCWKSNIPIOOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 529.65, ALogP 3.77, HBA 9, HBD 1, PSA 111.63, QED 0.33
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC(O)CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AVEPOXATJSYYGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 462.51, ALogP 1.89, HBA 9, HBD 3, PSA 125.63, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1
InChIKey: MTUBQYRAPYNXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 0.819 nM (pChEMBL 9.09000015258789)
Descriptors: MW 473.87, ALogP 3.26, HBA 8, HBD 2, PSA 119.12, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan O-demethylation at 1 to 25 uM by UPLC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): COC1=CC(N(CCN(Cc2ccccc2N)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)CC(OC)=C1
InChIKey: HWWQXUZGAMVNAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 553.71, ALogP 5.16, HBA 9, HBD 1, PSA 94.56, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(Cc2cccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NOOKOYPSNNYWOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.56, ALogP 5.45, HBA 8, HBD 0, PSA 65.3, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(O)CCNCC5)c4)nc3c2)c1
InChIKey: LLLHXFXUIWPWMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 514.63, ALogP 4.17, HBA 9, HBD 2, PSA 97.56, QED 0.34
Compound (SMILES): COc1cc(OCCO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: QJZANLWCNGSFGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 4.02, HBA 8, HBD 2, PSA 99.63, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PHOLJWMEQMFEMO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 4.57, HBA 8, HBD 1, PSA 77.33, QED 0.35
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1.Cl
InChIKey: PYJDPABTHPQPLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.61, ALogP 3.39, HBA 9, HBD 2, PSA 106.43, QED 0.32
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: ARMOWUIZJHLBIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 2.39, HBA 9, HBD 2, PSA 114.63, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(Cc2cc3ncccc3n2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CVGMBUVWKDQMIA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.58, ALogP 5.27, HBA 9, HBD 0, PSA 83.12, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: WQZQCVQJRSEWLU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.59, HBA 6, HBD 1, PSA 76.16, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2cccc(O)c2n1)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: DMOLFVGCLPCFQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed-type inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(OC/C(=C/F)CN)cc1
InChIKey: OWNSXNXYELKDSO-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: SSAO Activity Assay: Amine oxidase activity of recombinant hSSAO, hMAO-A, and hMAO-B isoforms are measured using the MAO-Glo assay kit (Promega, V1402). Ten nL test compounds (with DMSO as vehicle, 0.1% v/v for hSSAO, hMAO-A and hMAO-B) were added into assay plates by Echo, and pre-incubated with 5 μL of enzyme for 30 mins at room temperature before the addition of 5 μL of luminogenic substrate. The substrate concentration is 40 μM for human recombinant SSAO, 40 μM for human recombinant MAO-A, and 4 μM for human recombinant MAO-B. The hSSAO and hMAO-A assays were conducted in the MAO-A reaction buffer in the kit, and the MAO-B assay was conducted in the MAO-B reaction buffer. Oxidation of the substrate was conducted for 1 hr, before the addition of detecting reagent according the manufacture's protocol. The IC50 value of the tested compounds was calculated by fitting the dose response curve using a 4-parameter non-linear regression routine.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 280.34, ALogP 2.41, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC(C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DPRCWKSNIPIOOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.65, ALogP 3.77, HBA 9, HBD 1, PSA 111.63, QED 0.33
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC(O)CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AVEPOXATJSYYGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 1.89, HBA 9, HBD 3, PSA 125.63, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1
InChIKey: MTUBQYRAPYNXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Protein construct 	Rabbit Factor Xa purchased from Enzyme Research Laboratories (Lot: RBXa 330L)        Rabbit Factor Xa is prepared from homogeneous Rabbit Factor X by activation with Russells' Viper Venom. 	Reconstituted purchased 0.10 mg to 1.55 mg/ml in 20 mM Tris-HCl/ 0.7 M NaCl/ pH 7.4Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 50 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 55.05 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.87, ALogP 3.26, HBA 8, HBD 2, PSA 119.12, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in testosterone 6beta-hydroxylation at 1 to 25 uM by UPLC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): COC1=CC(N(CCN(Cc2ccccc2N)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)CC(OC)=C1
InChIKey: HWWQXUZGAMVNAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.71, ALogP 5.16, HBA 9, HBD 1, PSA 94.56, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(Cc2cccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NOOKOYPSNNYWOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.56, ALogP 5.45, HBA 8, HBD 0, PSA 65.3, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(O)CCNCC5)c4)nc3c2)c1
InChIKey: LLLHXFXUIWPWMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 4.17, HBA 9, HBD 2, PSA 97.56, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2cccc(O)c2n1)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: DMOLFVGCLPCFQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1
InChIKey: MTUBQYRAPYNXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Protein construct 	Factor Xa purchased from R&D Systems- Source : Sf9 derived, Met1-Lys488, C-terminal 10-His tag 	Reconstituted purchased 25 ug to 100 ug/mL in 25 mM MES, 150 mM NaCl, 5 mM CalCl2, pH 6.0 	http://rndsystems.com/products/ACFP1063Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 10 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 5.003 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.87, ALogP 3.26, HBA 8, HBD 2, PSA 119.12, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)c1nc(CNC(=O)c2ccc(Cl)s2)no1
InChIKey: MTUBQYRAPYNXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 473.87, ALogP 3.26, HBA 8, HBD 2, PSA 119.12, QED 0.44
Compound (SMILES): N#C/C=C/c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIKey: WPLBZSRCAZTCEF-QPJJXVBHSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 276.3, ALogP 3.07, HBA 4, HBD 1, PSA 74.59, QED 0.74
Compound (SMILES): O=C(COc1cccc2cccnc12)NC[C@@H](O)CN1Cc2ccccc2C1
InChIKey: DOONEOBBMQKESC-LJQANCHMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 377.44, ALogP 2.11, HBA 5, HBD 2, PSA 74.69, QED 0.66
Compound (SMILES): Clc1ccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)cc1
InChIKey: AOGKQABBUOAKFC-FPYGCLRLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 331.81, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: TXDUNPFVQQSUTP-VXKWHMMOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human integrin alpha5beta1-mediated human SW480 cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1
InChIKey: BUTHRHISDJBKQI-WUKNDPDISA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 497.62, ALogP 6.76, HBA 5, HBD 2, PSA 70.15, QED 0.3
Compound (SMILES): C[C@H](Nc1nc(N(C)C)nc2cc(I)ccc12)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: RYJMZJWHOSUXOV-AWEZNQCLSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3781 nM (pChEMBL 5.420000076293945)
Descriptors: MW 572.84, ALogP 5.77, HBA 6, HBD 2, PSA 83.04, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4O)ccc3o2)cc1)c1ccccc1O
InChIKey: MQSXHBAZDADJCA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2Cl)c(C(C)(C)c2c(Cl)cccc2Cl)n1
InChIKey: PCAWBEDTJCPNOG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 625.98, ALogP 7.09, HBA 6, HBD 2, PSA 92.42, QED 0.23