lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)cc1CC(=O)O
InChIKey: HMYLRZCRBNWSRN-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.95, ALogP 4.5, HBA 6, HBD 2, PSA 97.33, QED 0.47
Compound (SMILES): COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1F.O=C(O)C(=O)O
InChIKey: WCKMSFNPVFDJKC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.37, ALogP 4.33, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1C.O=C(O)C(=O)O
InChIKey: YIPKYYGOQYRLNA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OC)c(OCCF)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: GSHGWJGHTLCIDR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.41, ALogP 4.2, HBA 5, HBD 0, PSA 49.81, QED 0.59
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: DBRVTFPQWYWJMY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 371.41, ALogP 4.2, HBA 5, HBD 0, PSA 49.81, QED 0.59
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OCCOCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: AEMDZDYBQVQFFL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 415.46, ALogP 4.22, HBA 6, HBD 0, PSA 59.04, QED 0.44
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1.O=C(O)C(=O)O
InChIKey: APPGRRPQVWDLLC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 309.37, ALogP 3.85, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): Nc1ccc2cccc(Br)c2n1
InChIKey: JCZCFNGKDJIKQI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using 19F-labeled EVNLDAEF(CF3) as substrate after 20 mins by NMR spectrometry
Measurement: IC50 = 562000 nM (pChEMBL 3.25)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Nc1ccc2ccc(Br)cc2n1
InChIKey: VKPJHDQCHZUELB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using 19F-labeled EVNLDAEF(CF3) as substrate after 20 mins by NMR spectrometry
Measurement: IC50 = 460000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Nc1ccc2c(Br)cccc2n1
InChIKey: KBQIVWNPOZQTTE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using 19F-labeled EVNLDAEF(CF3) as substrate after 20 mins by NMR spectrometry
Measurement: IC50 = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Nc1ccc2cc(-c3ccccc3)ccc2n1
InChIKey: JMQQPOWQXSLUPD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ccc2c1
InChIKey: CGNIKISUVFSKGJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 3.79, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Nc1ccc2cc(-c3ccc(Cl)cc3)ccc2n1
InChIKey: CAWHKPJUIVRGRJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 254.72, ALogP 4.14, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N(C)C3CCCCC3)cc2c1
InChIKey: GIIJYEDQRPSYMU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 401.55, ALogP 5.52, HBA 3, HBD 1, PSA 59.22, QED 0.61
Compound (SMILES): Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1
InChIKey: YOUIXYWUUXULRM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 311.43, ALogP 3.45, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: AHRZKIYTKFDQGC-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.57, ALogP 5.52, HBA 3, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCc3ccccc3)cc2c1
InChIKey: USPPVRYTYZVYSL-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.53, ALogP 5.29, HBA 3, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cccnc3)cc2c1
InChIKey: NPNWFUIRKKRIEZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 410.52, ALogP 4.68, HBA 4, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cncs3)cc2c1
InChIKey: KSWWBLYGIZHTMF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.55, ALogP 4.74, HBA 5, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCc3cnccn3)cc2c1
InChIKey: YENQOHPBORWMLX-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.51, ALogP 4.08, HBA 5, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCC3CCOCC3)cc2c1
InChIKey: ZZLASUXQDJCLCY-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.55, ALogP 4.51, HBA 4, HBD 2, PSA 77.24, QED 0.62
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1
InChIKey: QMSHBBGXSXAGOO-XMSQKQJNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.58, ALogP 5.04, HBA 4, HBD 2, PSA 77.24, QED 0.59
Compound (SMILES): Cc1cccnc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: ZVOWIRUWKAUSAB-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.56, ALogP 4.92, HBA 4, HBD 2, PSA 80.9, QED 0.61
Compound (SMILES): C[C@H](Cc1cc2cc(-c3ncccc3Cl)ccc2nc1N)C(=O)NCCC(C)(C)C
InChIKey: KJTIMMBPKQWGQS-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.98, ALogP 5.26, HBA 4, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): COc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: XRTJBGHFZMXONU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.56, ALogP 4.62, HBA 5, HBD 2, PSA 90.13, QED 0.58
Compound (SMILES): CC(Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C
InChIKey: HYWGNSXXNDFBQD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.54, ALogP 4.48, HBA 5, HBD 2, PSA 104.69, QED 0.62
Compound (SMILES): CC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: SZARSNWHVAWQRF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloid beta 40 level by sandwich ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.58, ALogP 5.42, HBA 4, HBD 2, PSA 85.08, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ncc(F)cc1F)c1ccccc1
InChIKey: PIHRJUVRNRHPAG-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 406.44, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cl.NC1CCc2c(Cl)cccc2CC1=O
InChIKey: LRPNIRNUDXRQPJ-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.68, ALogP 1.73, HBA 2, HBD 1, PSA 43.09, QED 0.66
Compound (SMILES): Cl.NC1CCc2c(Br)cccc2CC1=O
InChIKey: LMXMZSXUJZMOTG-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.13, ALogP 1.83, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): Cl.NC1CCc2c(cccc2-c2ccccc2)CC1=O
InChIKey: IPJRIGDAVCNVJG-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cl.NC1CCc2cccc(Br)c2CC1=O
InChIKey: OSVOIEUROFJQSY-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.13, ALogP 1.83, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIKey: QDLPFXRBZXAZRL-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cl.NC1CCc2c(-c3ccccc3)ccc(Br)c2CC1=O
InChIKey: BENWNJKEKQTLAV-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: VOSMOKNHAQQSQA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2c(Br)ccc(Br)c2CC1=O
InChIKey: HIAINKNBOUVRET-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.02, ALogP 2.6, HBA 2, HBD 1, PSA 43.09, QED 0.74
Compound (SMILES): Cl.NC1CCc2c(-c3ccccc3)ccc(-c3ccccc3)c2CC1=O
InChIKey: JKBTZEMTHJZUOH-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.43, ALogP 4.41, HBA 2, HBD 1, PSA 43.09, QED 0.71
Compound (SMILES): Cl.NC1CCc2ccc3ccccc3c2CC1=O
InChIKey: PKGGNEQKRMTVRT-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.29, ALogP 2.22, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): Cl.NC1CCc2c(ccc3ccccc23)CC1=O
InChIKey: LHPXFYXAPSYILM-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: P00727
Assay: Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.29, ALogP 2.22, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: UQMPTGLAYDPERB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 267.85 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.51, ALogP 3.25, HBA 6, HBD 5, PSA 128.12, QED 0.18
Compound (SMILES): CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: CHQKSRGYKLCECS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 279.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.54, ALogP 3.64, HBA 6, HBD 5, PSA 128.12, QED 0.17
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2ccc(=O)oc12
InChIKey: KEVRYVQWWIUOTN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 553.45 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.47, ALogP 4.22, HBA 5, HBD 2, PSA 88.77, QED 0.27
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2c1OC(=O)CC2
InChIKey: LNONTANPNYDPKB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(TFA)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 1075.12 nM (pChEMBL 5.96999979019165)
Descriptors: MW 377.48, ALogP 3.96, HBA 5, HBD 2, PSA 84.86, QED 0.2
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: NCRYSHBHDZWERB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.91, ALogP 4.53, HBA 6, HBD 2, PSA 97.97, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: KUFZSPXXONLZCF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: FHOXICOTPQTJOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 460.88, ALogP 3.34, HBA 7, HBD 2, PSA 118.35, QED 0.44
Compound (SMILES): Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: FPJNXVCSICMXRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.84, ALogP 2.97, HBA 7, HBD 2, PSA 115.27, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccn3n2)cnc1Cl)c1ccc(F)cc1
InChIKey: WEIYGNUYMJRNTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 403.83, ALogP 3.38, HBA 6, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: XNIJHVMYDIVRJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 459.89, ALogP 3.95, HBA 6, HBD 2, PSA 105.46, QED 0.44
Compound (SMILES): Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: ABCZKUIDXGHMIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.85, ALogP 3.57, HBA 6, HBD 2, PSA 102.38, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccn3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DNCWCPDSMUNNAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.84, ALogP 3.99, HBA 5, HBD 1, PSA 76.36, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIKey: VMOWYZQEUZXDFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.89, ALogP 4.18, HBA 5, HBD 3, PSA 116.84, QED 0.39
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: PFHJLTOLXWXCJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.42, ALogP 2.65, HBA 6, HBD 3, PSA 126.07, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
InChIKey: VYNISSRXDZYNKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.87, ALogP 3.16, HBA 6, HBD 3, PSA 126.07, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: LVJGJCRNAGZHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.4, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: MXGREGDECHMGEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.86, ALogP 3.76, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1C
InChIKey: UZNMCRBWAKHTDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.44, ALogP 3.41, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
InChIKey: KTMFWXLIFRKSSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.39, ALogP 2.64, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)c2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: OOXCRLOLUWLQCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ncc(F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: HDGJMVJJOYGVSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cc(F)cc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: NJZPPBSOOUXHEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ncc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: FXBNFLKLXHFULB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.29, ALogP 5.04, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: ZYPRSWQPKLBUQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 482.29, ALogP 5.04, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)c2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: RLMPNZZDUJOQQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.83, ALogP 4.93, HBA 5, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JIQMILPCZGXYEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.29, ALogP 2.61, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1ncn[nH]1
InChIKey: ZZGXJNUHZVCAOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.4, ALogP 1.72, HBA 7, HBD 2, PSA 127.66, QED 0.71
Compound (SMILES): O=C(Cn1c(=O)ccc2cnccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UJLHONOXXNLUDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.27, ALogP 2.64, HBA 7, HBD 2, PSA 105.56, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)ccc2cnc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: YSSREBGNECUESU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.27, ALogP 3.66, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)ccc2nc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UCRSZQFDYBPHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.27, ALogP 3.66, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)ccn2nccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: LMZRJJTWTQNOEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.25, ALogP 1.74, HBA 8, HBD 2, PSA 109.97, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)ccn2nc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: SYSMFXCWULAWTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.25, ALogP 2.76, HBA 8, HBD 2, PSA 109.97, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(F)c(F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: TXUPRVNNKMSBLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.27, ALogP 3.53, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: CRWXJGJNJZPMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2ccc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: UBEKWKCSOKGROP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2c(C(F)(F)F)cccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: PHDVAWAUKMHEJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.28, ALogP 4.27, HBA 6, HBD 2, PSA 92.67, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)ccc2cc(OC(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: BZKOXELLQJFKSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.28, ALogP 4.15, HBA 7, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)ccc2ccc(OC(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: VFFOCQZCDTURBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.28, ALogP 4.15, HBA 7, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): N#Cc1ccc2c(ccc(=O)n2CC(=O)Nc2scc(Br)c2-c2ncn[nH]2)c1
InChIKey: KBJSPAOJLUYMQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3ncn[nH]3)c2c1
InChIKey: NKUVBRQPLJOWBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.3, ALogP 3.12, HBA 7, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncco1
InChIKey: AEIKXFACENTHCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.29, ALogP 3.48, HBA 6, HBD 1, PSA 88.33, QED 0.68
Compound (SMILES): O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1nccs1
InChIKey: IUGSVSMCSCKMLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.36, ALogP 3.95, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O
InChIKey: GTHNINLDBDANIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human AR AF2 site expressed in human LNCap cells coexpressing eGFP -ARR2PB assessed as inhibition of transcriptional activity
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 292.34, ALogP 4.09, HBA 4, HBD 3, PSA 53.52, QED 0.67
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O
InChIKey: RBGFUFBYYJRGBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human AR AF2 site expressed in human LNCap cells coexpressing eGFP -ARR2PB assessed as inhibition of transcriptional activity
Measurement: IC50 = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 278.31, ALogP 3.79, HBA 4, HBD 4, PSA 64.52, QED 0.51
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C(=O)O)c(O)c1
InChIKey: SIAIQIYHXHDQKM-CYVLTUHYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human AR AF2 site expressed in human LNCap cells coexpressing eGFP -ARR2PB assessed as inhibition of transcriptional activity
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.32, ALogP 2.28, HBA 6, HBD 3, PSA 114.59, QED 0.74
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIKey: PVWVKEGLRZSIHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.85, ALogP 3.8, HBA 5, HBD 3, PSA 113.76, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nc[nH]c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DCYHRPCQNLKFKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.84, ALogP 4.22, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIKey: QFGPLNAQFOAOAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.87, ALogP 4.44, HBA 6, HBD 2, PSA 114.19, QED 0.43
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
InChIKey: SMTOUMSBNIEJMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.84, ALogP 4.07, HBA 6, HBD 2, PSA 111.11, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncoc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: KGYDMLAVYYPELU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.82, ALogP 4.48, HBA 5, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncn3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: STJNRLBCPHBSSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.83, ALogP 3.38, HBA 6, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3sncc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: HUCJJEYDZOJTRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): Cc1ccc(C2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1
InChIKey: SISCTCXVVNLDCA-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 273.42, ALogP 3.48, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(Br)c3c2)c1F
InChIKey: HLDIRQFSCNLEAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.29, ALogP 3.4, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C)c3c2)c1F
InChIKey: CBXIJKOGNDCLDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.42, ALogP 2.95, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
InChIKey: NBQINCNBHMKBQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.3, ALogP 4.01, HBA 4, HBD 3, PSA 103.95, QED 0.5
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(C)c3c2)c1F
InChIKey: FGNXBGMZHTWQEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.43, ALogP 3.55, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12
InChIKey: AQRCHNPFXKXZOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant BRAF V600E mutant using MEK1 as substrate measured after 1 hr by Western blot analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.43, ALogP 3.3, HBA 6, HBD 3, PSA 126.07, QED 0.41
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NBJILRZVNWFATM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.61, ALogP 3.82, HBA 7, HBD 1, PSA 96.62, QED 0.58
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: BRHTTYOSDMXFKQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.6, ALogP 5.69, HBA 5, HBD 1, PSA 84.15, QED 0.4
Compound (SMILES): O=C(NCC1(CO)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JSFSEOCLSDKICQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.53, ALogP 3.73, HBA 6, HBD 2, PSA 104.38, QED 0.63
Compound (SMILES): O=C(NCC1(C(=O)N2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: VOMUDECPLXAVHE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 516.65, ALogP 4.75, HBA 6, HBD 1, PSA 104.46, QED 0.52
Compound (SMILES): CC(=O)NC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: HZXFMWCLTSEGBO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.55, ALogP 3.62, HBA 6, HBD 2, PSA 113.25, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: BMGRENOKTUXRPE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 520.63, ALogP 5.01, HBA 7, HBD 2, PSA 122.48, QED 0.48
Compound (SMILES): O=C(NCCN1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JXTHWYAJDHDFKC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.52, ALogP 2.51, HBA 7, HBD 1, PSA 96.62, QED 0.66
Compound (SMILES): CC(C)(CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1)N1CCOCC1
InChIKey: KCOABXIIPCULGW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.57, ALogP 3.28, HBA 7, HBD 1, PSA 96.62, QED 0.62
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: KBMUERZJSPYVEJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 504.64, ALogP 4.21, HBA 7, HBD 1, PSA 96.62, QED 0.56
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: GHKXFKRCWJPUHM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.66, ALogP 4.6, HBA 7, HBD 1, PSA 96.62, QED 0.49
Compound (SMILES): O=C(NCC1(N2CCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: IUSWRJCQTWVTKR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.61, ALogP 4.58, HBA 6, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1
InChIKey: RDFFZPKZBXFQEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.32, ALogP 2.62, HBA 7, HBD 1, PSA 93.01, QED 0.66