lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: VDIAEIJDVYOMLE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 423.9, ALogP 3.75, HBA 7, HBD 0, PSA 64.78, QED 0.5
Compound (SMILES): CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: GSHAVWDELPHUJH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 465.99, ALogP 4.92, HBA 7, HBD 0, PSA 64.78, QED 0.36
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: VJOGHLHRLFZUCO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 347.23
Compound (SMILES): Cn1cc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: IUWFAMFUGQUBJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 341.38, ALogP 2.82, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1
InChIKey: DPLMXAYKJZOTKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.53, ALogP 7.04, HBA 5, HBD 0, PSA 79.11, QED 0.28
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-FIXDAVPBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-KTIHBUSBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-ZSTWQFLISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCC2)C1
InChIKey: WWEXFJSAHWQFBA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 325.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.63, ALogP 6.3, HBA 3, HBD 0, PSA 6.48, QED 0.42
Compound (SMILES): Clc1ccc(C(CCN2CCOCC2)N2CCCC2)cc1Cl
InChIKey: UPVLRNUPSLZGHM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 238.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.3, ALogP 3.85, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CN(C)CCC(c1cc2ccccc2s1)N1CCCC1
InChIKey: FFTJRFHZXXMTTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 863.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 288.46, ALogP 3.99, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(C)CCC(c1csc2ccccc12)N1CCCC1
InChIKey: QHRPNPFRUGWUJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 986.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.46, ALogP 3.99, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: KEGBICCDHKITSP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 247.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 317.26, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: JDOZNEHOYKLUQH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 602.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.29, ALogP 4.47, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: RTJQGAYVHIKRGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 356.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 301.26, ALogP 4.08, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COc1ccc2cc(C(CCN(C)C)N3CCCC3)ccc2c1Cl
InChIKey: NTSASDUHAQEZEA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 8192.5 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.9, ALogP 4.59, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-SMOZNVCYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC[C@@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: AMKRUSAWHXIGES-HFXUHXBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Assay: For radioligand competition studies, a final concentration of 1x105 THP-1 monocytic leukemia cells are combined with 100 μg of LS WGA PS beads (Amersham, Cat.#: RPNQ 0260) in 40 μL of assay buffer (RPMI 1640 without phenol red, 50 mM HEPES, 5 mM MgCl2, 1 mM CaCl2, 0.1% BSA). The THP-1 cell/bead mixture was added to each well of a 384-well assay plate (PerkinElmer, Cat. #:6007899) containing test compound in 3-fold serial dilution, with final concentrations ranging from 8 μM to 0.14 nM. A final concentration of 0.1 nM [125I]-MIP-1α (PerkinElmer, Cat. #NEX298) in 20 μL assay buffer was added to the reaction. Unlabeled MIP-1α was added in excess to some wells to determine non-specific binding. Sealed assay plates were incubated at room temperature for 12 h then analyzed by LEADseeker.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.01, ALogP 3.91, HBA 3, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)NC[C@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: HMBHNHFKXQNPGY-REDKUUPNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 439.98, ALogP 2.49, HBA 4, HBD 4, PSA 101.9, QED 0.55
Compound (SMILES): CC(C)[C@@H](NC(=O)NC[C@@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: HMBHNHFKXQNPGY-LDJQZATESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 439.98, ALogP 2.49, HBA 4, HBD 4, PSA 101.9, QED 0.55
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): CC(C)[C@@H](NC(=O)CCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: FPRLELFWIAKJTK-YKSBVNFPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.02, ALogP 3.48, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 33P-ATP after 30 mins by Trilux scintillation counting
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3n2)cc1OC
InChIKey: HHLFERIUOTYKKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 33P-ATP after 30 mins by Trilux scintillation counting
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 397.5, ALogP 4.89, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: IFGPRLKBEQJZAK-NGYBGAFCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.08, ALogP 3.85, HBA 4, HBD 3, PSA 90.47, QED 0.54
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: CWDLJPOSYGJLKO-FBCYGCLPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.11, ALogP 4.24, HBA 4, HBD 3, PSA 90.47, QED 0.51
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCCCC1
InChIKey: SMSASACESAAFCQ-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat brain AChE using acetylthiocholin iodide as substrate preincubated for 25 mins by Ellman's/UV-vis spectroscopy analysis
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.47, ALogP 4.29, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
InChIKey: UDRKLVCIAKBNQW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 60 mins by fluorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(-c2ccccc2)n1)NO
InChIKey: SRBLEOJYOQUWOH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 60 mins by fluorimetric assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 259.31, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-n3ccc4ccccc43)cc2)n1)NO
InChIKey: VUALYNHSKFMOKH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 60 mins by fluorimetric assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.47, ALogP 4.09, HBA 5, HBD 2, PSA 72.08, QED 0.27
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
InChIKey: XXOUJCCBKBTDDB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 60 mins by fluorimetric assay
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: GIMAODGURWKHJY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 60 mins by fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(c1cccc(O)c1)c1cc2cc(O)ccc2s1
InChIKey: BOSSBLQXHFNQIF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.31, ALogP 3.54, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1cccc(O)c1)c1cc2cc(O)ccc2o1
InChIKey: ZEMYKTSDVYCVHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 254.24, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cn1c(C(=O)c2cccc(O)c2)cc2cc(O)ccc21
InChIKey: UPQYLOOUUTWYND-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 267.28, ALogP 2.82, HBA 4, HBD 2, PSA 62.46, QED 0.7
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc2cc(O)ccc2s1
InChIKey: XRLNWNALNXYYBG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.31, ALogP 3.54, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc2cc(O)ccc2o1
InChIKey: QOXIXYNVZQZUEZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.24, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2cc3cc(O)ccc3s2)cc1O
InChIKey: GQIHUCLIFWOITE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.34, ALogP 3.85, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1cc2cc(O)ccc2s1)c1cc(O)ccc1F
InChIKey: QUAHGPDRFLAKAC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.3, ALogP 3.68, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1cc2cc(O)ccc2s1
InChIKey: GGYHYBCBNXKDBY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.3, ALogP 3.68, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): N#Cc1cccc(C(=O)c2cc3cc(O)ccc3s2)c1
InChIKey: JJWSSJTXQDVFBX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.32, ALogP 3.71, HBA 4, HBD 1, PSA 61.09, QED 0.73
Compound (SMILES): O=C(c1ccccc1)c1cc2cc(O)ccc2s1
InChIKey: QKNWFPRGYBXQMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.31, ALogP 3.84, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(=O)c1cc2cc(O)ccc2s1
InChIKey: JUQUOEZMUSCAFN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 192.24, ALogP 2.81, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc2sc(C(=O)N(C)OC)cc2c1
InChIKey: GQVSWGAIIWEDCW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 251.31, ALogP 2.54, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc2cc(O)ccc2c1
InChIKey: CPZBJZDKSIASGT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 264.28, ALogP 3.48, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)cc(OC)c1
InChIKey: NZMWPDHOFLWFSH-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Z-MAL as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.54, ALogP 4.67, HBA 6, HBD 3, PSA 106.12, QED 0.18
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)cc(OC)c1
InChIKey: NZMWPDHOFLWFSH-KHPPLWFESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Z-MAL as substrate after 1 hr by fluorescent activity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.54, ALogP 4.67, HBA 6, HBD 3, PSA 106.12, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: WSBZFFNSBMBYQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.52, ALogP 5.76, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIKey: CXXTWUWDVIYTID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.58, ALogP 5.24, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: RSRMZXDBGTYWNH-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 538.65, ALogP 0, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(C)=O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FDVZSKDDSYLYNX-YRIIQKNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 677.68, ALogP 1.22, HBA 15, HBD 6, PSA 258.98, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCCN=[N+]=[N-])c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YUKLIOPWFOODOO-KCIBBDPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor expressed in HEK293 cells assessed as radioligand Kd compound preincubated for 30 mins
Measurement: Kd = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 760.77, ALogP 2.68, HBA 16, HBD 6, PSA 307.74, QED 0.01
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UXTWNGBPJFUVIK-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 635.64, ALogP 1, HBA 14, HBD 7, PSA 252.91, QED 0.07
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: QZNKJGZQSWELEQ-NAYSPJEYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Antagonist activity at P-selectin (unknown origin) by surface plasmon resonance-based dynamic assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 898.91, ALogP 1.74, HBA 18, HBD 5, PSA 269.57, QED 0.08
Compound (SMILES): c1ccc(CCC2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.42, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.4, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: PSDFKKSPYSFZKR-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 297.4, ALogP 3.23, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: JDEDSYACCNIRFX-UHFFFAOYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.36, ALogP 1.77, HBA 5, HBD 4, PSA 124.86, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: VLHCBXFJXATDOK-NSHDSACASA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.45, ALogP 0.73, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDBHIBYSTUVPRS-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.25
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)NCCCC(=O)O)s3)cc2c(=O)[nH]1
InChIKey: LBARNPDPBYSBEF-UHFFFAOYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 1.66, HBA 6, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O
InChIKey: VQICARSCVQQGJK-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.05, HBA 6, HBD 5, PSA 153.96, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: WBHRHYBKOQUDSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.48, ALogP 5.19, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: TUSRERUKXUPBRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 428.37, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1
InChIKey: QTWYHVZMLOYEJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.27, ALogP 4.65, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: JYGNHKASLKGALM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.38, ALogP 3.62, HBA 5, HBD 3, PSA 113.96, QED 0.6
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: NLRPQUKGZAIETL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 446.36, ALogP 5.05, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: DLWLWMCCGRKQJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.5, ALogP 5.12, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIKey: FPIGUABINNVQAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.53, ALogP 5.51, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NQTARZJORXXDGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
InChIKey: HYEZSXAYSUJOCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.5, ALogP 5.5, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
InChIKey: YWGAXYKSJZMNOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: CWYXAKQSDNOGEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1
InChIKey: SVYUAFUWPNVZBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.37, ALogP 5.95, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: VEDWUOLNZCDPKO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: NGPVBEGYGDKDJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at GAL4-tagged PPARdelta (unknown origin) expressed in COS7 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2n1)NC1CCCCC1
InChIKey: ZWDOCPOQXVFFAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 259.31, ALogP 2.41, HBA 3, HBD 3, PSA 82.7, QED 0.77
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(CC(F)(F)F)C1
InChIKey: UYLBPGPLLQBJGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.33, ALogP 2.11, HBA 4, HBD 3, PSA 85.94, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: SBOHKFPSDBFHCW-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.45, ALogP 1.28, HBA 5, HBD 3, PSA 120.08, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: UTTDMGAEOAWZGU-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 380.47, ALogP 1.53, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: NTPSGWBTLNGXPM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.5, ALogP 1.92, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: MPRVKQCCPMDUCZ-STQMWFEESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.5, ALogP 1.78, HBA 5, HBD 3, PSA 120.08, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VNDHJWSNDHLJRC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 372.45, ALogP 1.86, HBA 6, HBD 2, PSA 103.87, QED 0.72
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: MAZJNLNOQXQFPU-HNNXBMFYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.56, ALogP 3.27, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): N#CCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PLRGDPPEBDGPBL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.46, ALogP 1.75, HBA 7, HBD 2, PSA 127.66, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEYKDHHKLLLVCG-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.56, ALogP 3.13, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GLYUNTYKVSBASO-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VFFDONNNTMZBAM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.46, ALogP 0.83, HBA 8, HBD 3, PSA 142.78, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2[nH]c(=O)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HPYIEWCWRQCQOL-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.44, ALogP 0.54, HBA 7, HBD 3, PSA 136.73, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: MNLRALLJFYLNRI-KGLIPLIRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.56, ALogP 1.43, HBA 9, HBD 4, PSA 149.02, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SLZJYSDUTDXKHL-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.55, ALogP 0.82, HBA 9, HBD 3, PSA 140.23, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: ONAPNRXZQWBOTL-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.55, ALogP 1.09, HBA 9, HBD 2, PSA 129.23, QED 0.58
Compound (SMILES): CN1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: JRWRRAPGXSPUQD-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.59, ALogP 1, HBA 9, HBD 2, PSA 123.24, QED 0.56
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 191.52