lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(-c2cn3c(-c4ccc(O)c(OC)c4)cnc3cn2)c1
InChIKey: ZYUBWPRVHUCWGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 361.4, ALogP 4.18, HBA 6, HBD 1, PSA 68.88, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4ccc(N)nc4)cn23)ccc1O
InChIKey: WXTKJADNQWGRSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.35, ALogP 2.75, HBA 7, HBD 2, PSA 98.56, QED 0.6
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4cnn(C)c4)cn23)ccc1O
InChIKey: COCWUAGXJWMRIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 321.34, ALogP 2.51, HBA 7, HBD 1, PSA 77.47, QED 0.63
Compound (SMILES): Cn1ccc2cc(-c3cnc4cnc(-c5cccc(C(N)=O)c5)cn34)ccc21
InChIKey: MQRYRORVQMOZNN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.41, ALogP 3.65, HBA 5, HBD 1, PSA 78.21, QED 0.53
Compound (SMILES): CC(=O)c1cccc(-c2cnc3cnc(-c4ccc(C(=O)NCCN(C)C)cc4)cn23)c1
InChIKey: NEGFSECAZBQAEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.51, ALogP 3.56, HBA 6, HBD 1, PSA 79.6, QED 0.46
Compound (SMILES): CC(=O)c1cccc(-c2cnc3cnc(-c4cccs4)cn23)c1
InChIKey: QYCRMBRCSMLNMR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.39, ALogP 4.33, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): Oc1ccc(-c2cn3c(-c4cccs4)cnc3cn2)cc1
InChIKey: WLLPVRIMQGVQHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6252 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.35, ALogP 3.83, HBA 5, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): c1csc(-c2cn3c(-c4cccs4)cnc3cn2)c1
InChIKey: FTRPZMMJTUZSDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 5028 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.38, ALogP 4.19, HBA 5, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Nc1ccc(-c2cn3c(-c4cccs4)cnc3cn2)cn1
InChIKey: OSEJNEAQMWFGTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 8162 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.36, ALogP 3.1, HBA 6, HBD 1, PSA 69.1, QED 0.62
Compound (SMILES): Cn1ccc2cc(-c3cn4c(-c5ccc6ncccc6c5)cnc4cn3)ccc21
InChIKey: OGSKMILDQZPJSE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.44, ALogP 5.1, HBA 5, HBD 0, PSA 48.01, QED 0.42
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: SGPKBJQYKUQGKV-DENHBWNVSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.63, ALogP 3.6, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: CXTQDTRIOAHNIB-KPSZGOFPSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 323.18, ALogP 2.95, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): N#Cc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: ZYJDNFZAQYGKGA-AERZKKPOSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.19, ALogP 2.82, HBA 5, HBD 2, PSA 90.17, QED 0.64
Compound (SMILES): O=C(CNc1cccc(F)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: KWGIZLMNJXFPFV-DENHBWNVSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 341.17, ALogP 3.09, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: WXQJLYIEDLXERF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.39, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: YPTKGBCGUFSSDU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.22, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: QRKHMWQXURSMLZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(OC(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: BZQBRQKHSIDFMA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: PXAHDRNJXPSAOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.57, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: RCKGPFBLKYHYLI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.15, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: GYEHMLGTTSRUIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIKey: NRXHTFQLPJYTDJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.33, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2ncncc12
InChIKey: KBCSWYYCXBAYQT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 2.52, HBA 6, HBD 2, PSA 117.7, QED 0.5
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WZVXQYZKRZTNMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: NFYTUNJMFBDOIS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12
InChIKey: IBMILCSIIZIDMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: DONVRCWJZNUWRQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: ZGBMZUDIZLILNU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 1.55, HBA 5, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: QFTGMPZTCQCHJK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.08, HBA 5, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: FAAMBXNVUIGUQX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 2.73, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCC(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: VVVJJYUNXSHGHZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 2.87, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCC2)c1F)c1c[nH]c2ncncc12
InChIKey: ISMBOOYEEUYQAD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)N2CCOCC2)c1F)c1c[nH]c2ncncc12
InChIKey: RQYFODKCSGYHQP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 1.32, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: AYNPREOOEAUVFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: NKHIQFHSMFIWPR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: CBQSHGFHYYEZOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.01, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CCCC(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: SGFYJAJJLZZCEB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.26, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
InChIKey: NTJWGAMUBSMNEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.93, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: VPQJNEVRBOFSGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.4, ALogP 2.63, HBA 6, HBD 2, PSA 114.04, QED 0.58
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: DHBDYCKHLDJWCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 494.43, ALogP 4.16, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: UOAWSIVVNJAGDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 2.49, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: CQCHGINJELMJDM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 512.42, ALogP 4.3, HBA 6, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: FILCETVOSUZXMJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCC2)c1F)c1c[nH]c2ncncc12
InChIKey: FQZJBDRTXBTQQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 2.76, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12
InChIKey: BRDJQEUQMCNQMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: FUQUJGTTWIMJGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)c12
InChIKey: NMIWYJBIGBZKLE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 445.41, ALogP 2.67, HBA 7, HBD 2, PSA 126.93, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C(O)c2c[nH]c3ncnc(C4CC4)c23)c1F)c1ccc(C(F)(F)F)cc1
InChIKey: JNWUATNSUZNUDD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 524.47, ALogP 5.01, HBA 5, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): C=CCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: HOJNNBCNTXWVAY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.68, ALogP 1.03, HBA 4, HBD 2, PSA 83.54, QED 0.49
Compound (SMILES): CCCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: HUVQZTHDZSHNOF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 1.65, HBA 4, HBD 2, PSA 83.54, QED 0.64
Compound (SMILES): N#CCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: WMFCBPYKFPCFEQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.59, ALogP -0.41, HBA 5, HBD 2, PSA 107.33, QED 0.64
Compound (SMILES): N#CCn1c(=O)c2[nH]c(Cl)nc2n(CC#N)c1=O
InChIKey: VHWNCLGHBGOKLA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.63, ALogP -0.41, HBA 7, HBD 1, PSA 120.26, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n(CCC(F)(F)F)c2nc(Cl)[nH]c12
InChIKey: FFUCVRQMBGQGTM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.61, ALogP 1.02, HBA 4, HBD 2, PSA 83.54, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n(CC(F)(F)F)c2nc(Cl)[nH]c12
InChIKey: KNIWZYPUHCYSGB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.58, ALogP 0.63, HBA 4, HBD 2, PSA 83.54, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n(CCCC(F)(F)F)c2nc(Cl)[nH]c12
InChIKey: ROWFLYXVLHWFCX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.64, ALogP 1.41, HBA 4, HBD 2, PSA 83.54, QED 0.84
Compound (SMILES): O=c1c2[nH]c(Cl)nc2n(CCCC(F)(F)F)c(=O)n1CCCC(F)(F)F
InChIKey: UYAYSQPAQZEHLZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.71, ALogP 3.22, HBA 5, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)n(CCC2CC2)c2nc(Cl)[nH]c12
InChIKey: QQXWQTCMAPWGJA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.68, ALogP 0.87, HBA 4, HBD 2, PSA 83.54, QED 0.8
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: IWPBNHSYRXVLEI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.67, ALogP 0.87, HBA 4, HBD 2, PSA 83.54, QED 0.78
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: YCWUPQZAFVJPFH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.64, ALogP 0.48, HBA 4, HBD 2, PSA 83.54, QED 0.73
Compound (SMILES): CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: CGAMDQCXAAOFSR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.69, ALogP 1.26, HBA 4, HBD 2, PSA 83.54, QED 0.64
Compound (SMILES): CC(C)CCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: NCLSUDNPUAQNGG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.69, ALogP 1.11, HBA 4, HBD 2, PSA 83.54, QED 0.81
Compound (SMILES): N#CCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: FVDILCKBVWGHBN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.65, ALogP 0.37, HBA 5, HBD 2, PSA 107.33, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n(CCC2CCCCC2)c2nc(Cl)[nH]c12
InChIKey: LUAXNAHNUUTNCH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.76, ALogP 2.04, HBA 4, HBD 2, PSA 83.54, QED 0.85
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2[nH]c(C#N)nc21
InChIKey: JIZUFZVHCNNQRI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.26, ALogP 0.1, HBA 6, HBD 1, PSA 96.47, QED 0.83
Compound (SMILES): CCCCCn1c(=O)n(C)c(=O)c2[nH]c(C#N)nc21
InChIKey: WACZKVBRIJIHLS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.29, ALogP 0.49, HBA 6, HBD 1, PSA 96.47, QED 0.81
Compound (SMILES): CCCCCCn1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21
InChIKey: XCHDXWKQAAHOPS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.75, ALogP 1.66, HBA 5, HBD 1, PSA 72.68, QED 0.67
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21
InChIKey: VBNQBWMZPDZNCI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.67, ALogP 0.49, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCCn1c(=O)c2[nH]c(C#N)nc2n(CCCC)c1=O
InChIKey: JBMMFWYMLAHLOD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 1.36, HBA 6, HBD 1, PSA 96.47, QED 0.87
Compound (SMILES): CCCCn1c(=O)c2[nH]c(I)nc2n(CCCC)c1=O
InChIKey: NVXIYTQSSBFAGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.22, ALogP 2.09, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CCCCn1c(=O)n(CC#N)c(=O)c2[nH]c(Cl)nc21
InChIKey: GAGMCRYCPAYMQW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.7, ALogP 0.86, HBA 6, HBD 1, PSA 96.47, QED 0.84
Compound (SMILES): CCCn1c(=O)n(CC#N)c(=O)c2[nH]c(Cl)nc21
InChIKey: HMYGQWQDAVAJDU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.68, ALogP 0.47, HBA 6, HBD 1, PSA 96.47, QED 0.82
Compound (SMILES): N#CCn1c(=O)c2[nH]c(Cl)nc2n(CCC2CC2)c1=O
InChIKey: YYLWXJOBNQSGDN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.71, ALogP 0.86, HBA 6, HBD 1, PSA 96.47, QED 0.85
Compound (SMILES): CCn1c(=O)c2[nH]c(Cl)nc2n(CC(F)(F)F)c1=O
InChIKey: WURSVNAHKUXHBL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.64, ALogP 1.12, HBA 5, HBD 1, PSA 72.68, QED 0.84
Compound (SMILES): CCCn1c(=O)c2[nH]c(Cl)nc2n(CC(F)(F)F)c1=O
InChIKey: NBDATXHOULWTFU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.66, ALogP 1.51, HBA 5, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): O=c1c2[nH]c(Cl)nc2n(CC(F)(F)F)c(=O)n1CCCC(F)(F)F
InChIKey: KNEKKPAZJOFOEQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.66, ALogP 2.44, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): CCCCCn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21
InChIKey: XYCJASBWORWJRB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.17, ALogP 1.38, HBA 5, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): CCCCCn1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21
InChIKey: IRKQPAMTLHYJDE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 1.27, HBA 5, HBD 1, PSA 72.68, QED 0.67
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21
InChIKey: IXKIATZUIFUKIE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.69, ALogP 0.88, HBA 5, HBD 1, PSA 72.68, QED 0.83
Compound (SMILES): Cn1c(=O)c2[nH]c(Cl)nc2n(CCCC#N)c1=O
InChIKey: QLYOMZBBODOOKU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.68, ALogP 0.38, HBA 6, HBD 1, PSA 96.47, QED 0.64
Compound (SMILES): Cn1c(=O)c2[nH]c(Cl)nc2n(CCCC(F)(F)F)c1=O
InChIKey: PQANZCPJSVPVAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.66, ALogP 1.42, HBA 5, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): CCCCn1c(=O)n(CC)c(=O)c2[nH]c(Cl)nc21
InChIKey: CNKGFJPRCJQATK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 1.36, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CC(C)CCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: UYAVQSIQLUORSE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 1.5, HBA 4, HBD 2, PSA 83.54, QED 0.83
Compound (SMILES): CC(C)(C#N)CCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: YJFHPKGUSJYLOC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.76, ALogP 1.79, HBA 5, HBD 2, PSA 107.33, QED 0.65
Compound (SMILES): CC(C)CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: ZNVJRZYGHAXJHF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.77, ALogP 2.28, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): CCCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: SRJWIBZITTYSMX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.77, ALogP 2.43, HBA 4, HBD 2, PSA 83.54, QED 0.61
Compound (SMILES): CCCCCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: FXJKFMLZQAMACQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.83, ALogP 3.21, HBA 4, HBD 2, PSA 83.54, QED 0.55
Compound (SMILES): O=c1[nH]c(=O)n(CC2CCCCC2)c2nc(Cl)[nH]c12
InChIKey: YMQOVNXLFAXQTL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.73, ALogP 1.65, HBA 4, HBD 2, PSA 83.54, QED 0.82
Compound (SMILES): CCC(C)CCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: GHPXMTMILZVPOX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 1.5, HBA 4, HBD 2, PSA 83.54, QED 0.83
Compound (SMILES): O=c1[nH]c(=O)n(CCC2CCCC2)c2nc(Cl)[nH]c12
InChIKey: VTFHVPQYLLLFJB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.73, ALogP 1.65, HBA 4, HBD 2, PSA 83.54, QED 0.84
Compound (SMILES): O=c1[nH]c(=O)n(CC2CC2)c2nc(Cl)[nH]c12
InChIKey: MRYQDAPYAMJCFC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.65, ALogP 0.48, HBA 4, HBD 2, PSA 83.54, QED 0.75
Compound (SMILES): CCC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: HHUGOODDXDIRRN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.69, ALogP 1.11, HBA 4, HBD 2, PSA 83.54, QED 0.81
Compound (SMILES): CCCC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: ZPXZHLOYBVWCDU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 1.5, HBA 4, HBD 2, PSA 83.54, QED 0.83
Compound (SMILES): O=c1[nH]c(=O)n(CC2CCC2)c2nc(Cl)[nH]c12
InChIKey: YMYAXXUZDAVYKP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.68, ALogP 0.87, HBA 4, HBD 2, PSA 83.54, QED 0.78
Compound (SMILES): O=c1[nH]c(=O)n(CC2CCCC2)c2nc(Cl)[nH]c12
InChIKey: UCNYZSJCMDKDTJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.7, ALogP 1.26, HBA 4, HBD 2, PSA 83.54, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(CCCC2CC2)c2nc(Cl)[nH]c12
InChIKey: ICEXPZLDOOBYJQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.7, ALogP 1.26, HBA 4, HBD 2, PSA 83.54, QED 0.82
Compound (SMILES): O=c1[nH]c(=O)n(CCC2CCC2)c2nc(Cl)[nH]c12
InChIKey: BBZHICDGEBLPMG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.7, ALogP 1.26, HBA 4, HBD 2, PSA 83.54, QED 0.82
Compound (SMILES): O=c1[nH]c(=O)n(CCCCF)c2nc(Cl)[nH]c12
InChIKey: XXPLSWHVETUHKP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.66, ALogP 0.82, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n(CCCF)c2nc(Cl)[nH]c12
InChIKey: GIWBPKQVBSNOJO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.63, ALogP 0.43, HBA 4, HBD 2, PSA 83.54, QED 0.77
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCF)c2nc(Cl)[nH]c12
InChIKey: ZPFIRSRQNNTEDC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.68, ALogP 1.21, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): C=CCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21
InChIKey: BBRQSDQHDAVESH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.65, ALogP 0.64, HBA 4, HBD 2, PSA 83.54, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCCF)c2nc(Cl)[nH]c12
InChIKey: ZZTKQNHOWORJOB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.71, ALogP 1.6, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2[nH]c(Cl)nc21
InChIKey: JYEATXXCQAWVKU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A transfected in CHO-K1 cells for 4 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 < 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.64, ALogP 0.1, HBA 5, HBD 1, PSA 72.68, QED 0.7