lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: CSKOUTFEATUTII-NBVRZTHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 805.92, ALogP 7.37, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): CCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncn(C4CCCCC4)c(=O)c23)c1
InChIKey: PAGLOCXKPUTYNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L858R/T790M mutant expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 20 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.7, ALogP 5.66, HBA 6, HBD 2, PSA 86.26, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: IMIFEJRHLBXZEU-RELWKKBWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 801.93, ALogP 9.26, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): COc1cccc2c1CCC(NC(=O)OCc1ccccc1)C2
InChIKey: IZYARDRBQJWTDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-nitrophenylacetate as substrate by spectrophotometry
Measurement: Ki = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 311.38, ALogP 3.48, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Oc1ccccc1Cl
InChIKey: IRYHCXRZBBQDRL-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 425.73, ALogP 4, HBA 5, HBD 1, PSA 87.88, QED 0.64
Compound (SMILES): Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
InChIKey: XBWKZLBEUSPLFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26045
Assay: Inhibition of PTPH1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.04, ALogP 2.44, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CC(Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cccc1Cl
InChIKey: QNEOFQSEYLTNNA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.37, ALogP 5.91, HBA 9, HBD 1, PSA 122.37, QED 0.22
Compound (SMILES): CCOc1ccc2c(c1)C(c1cn[nH]c1)=CN(C)C(=O)[C@@H]2C
InChIKey: WBGMNYXQTDAOTN-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 297.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): CCOc1ccc2c(c1)C(c1cn(C)cn1)=CN(C)C(=O)[C@@H]2C
InChIKey: GJZVZCJWTFBXDP-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 311.39, ALogP 2.78, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): CCC(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3ncnc(OC)c23)c1
InChIKey: LKNTUKRGXWYPMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L858R/T790M mutant expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 20 mins by HTRF assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 372.43, ALogP 4.65, HBA 4, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(c1cnn(C)c1)=CN(C)C(=O)[C@@H]2C
InChIKey: YJLPEIDBEOKJJP-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.45, ALogP 2.18, HBA 5, HBD 0, PSA 72.27, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1cccc(CO)c1
InChIKey: UNWGLQGHMTWDJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4KA catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 1.47, HBA 5, HBD 3, PSA 115.12, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)C=CN(C)C(=O)C2C
InChIKey: SLGMCFONAUWPPY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.29, ALogP 2.63, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COCCNc1cc(NC(=O)c2c[nH]c3ccc(C=O)nc23)ncc1C#N
InChIKey: AZPWMAVPFRUEGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.37, ALogP 1.95, HBA 7, HBD 3, PSA 132.79, QED 0.43
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIKey: IXGXFXPKQGUFLV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.52, HBA 6, HBD 2, PSA 105.7, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)c1
InChIKey: HPHLLWQYOFFWRI-NRFANRHFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 4.02, HBA 7, HBD 2, PSA 117.83, QED 0.63
Compound (SMILES): COc1cc(C(=O)OCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: DHWXTMGDPZMJPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 761.87, ALogP 8.47, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): CC(C)(NC(=O)c1cn(CCCCCF)c2ncccc12)c1ccccc1
InChIKey: MXJYOUMYJGNQEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells by FLIPR assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 367.47, ALogP 4.84, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O[C@@H](c1cn2cncc2cc1Cl)C1CCCCC1
InChIKey: GBDNBIWJDAZLGP-CQSZACIVSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant C-terminal His tagged TDO (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 264.76, ALogP 3.6, HBA 3, HBD 1, PSA 37.53, QED 0.9
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: RUBVTFQFJUWMIM-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 573.78, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): COc1ccc(C2=C(O)C(=O)C(c3ccc(OC)cc3)=C(O)C2=O)cc1
InChIKey: DOTVVGIJKMIBHU-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.34, ALogP 3.09, HBA 6, HBD 2, PSA 93.06, QED 0.82
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCNC(=O)C2)n1
InChIKey: MWXPBEVQULPVTM-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z286
Assay: Inhibition of rat ADCY10 overexpressed in rat 4-4 cells assessed as IBMX stimulated cAMP accumulation preincubated for 10 mins followed by IBMX stimulation and measured after 5 mins by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.9, ALogP 2.37, HBA 8, HBD 2, PSA 111.19, QED 0.48
Compound (SMILES): OCCCCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4c3CC(c3ccccc3)N4)[nH]2)cc1
InChIKey: IIEIOLNIDXMMAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.61, ALogP 6.97, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIKey: LQOZCVYFWINNKE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.72, HBA 6, HBD 2, PSA 91.71, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
InChIKey: UWEJYARXEQDRHW-BHABUTBNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 4646.16
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(O)c2)c1
InChIKey: XJZIWUHHQSHKBY-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 606.72, ALogP 6.1, HBA 9, HBD 2, PSA 115.79, QED 0.11
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc([C@H](O)CO)ccc21
InChIKey: CJVJSGBELMMESS-PIGZYNQJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 327.38, ALogP 1.41, HBA 5, HBD 2, PSA 78.59, QED 0.89
Compound (SMILES): CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: NUTIUXAIJIJYGQ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.91, ALogP 2.48, HBA 5, HBD 2, PSA 110.32, QED 0.54
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: HGZCDZAZJVNMKO-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 384.42, ALogP 2.96, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C4CC4)ccc3c2)[nH]1
InChIKey: MGZXYPCLDJVRER-UHSQPCAPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 541.74, ALogP 6.32, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): COc1cc(C(=O)OCCCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: LQBYNJRJBRTEHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 779.88, ALogP 6.97, HBA 14, HBD 0, PSA 150.66, QED 0.04
Compound (SMILES): COCCOc1ccc2c(c1)C=CN(C)C(=O)[C@@H]2C
InChIKey: VKOANAYYQJZOOC-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 261.32, ALogP 2.26, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1
InChIKey: UTPAUKFZOVQYCD-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): CC(=O)N1CC[C@@]2(O)c3cc(OC(=O)Nc4ccccc4)ccc3N[C@@H]12
InChIKey: JNGNBJCWEIWRCU-PKOBYXMFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human whole red blood cells BChE using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 2.49, HBA 5, HBD 3, PSA 90.9, QED 0.77
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)c(N)c2)CC1
InChIKey: SLHKRPJAPIWNCD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 7078 nM (pChEMBL 5.150000095367432)
Descriptors: MW 476.59, ALogP 2.97, HBA 10, HBD 2, PSA 122.27, QED 0.41
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: SUJIALJWEKSGPM-SJLQVODTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1032.32
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCCCCCC(=O)NO
InChIKey: JFLKCUMXGTXTHH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorometric drug discovery assay kit method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 634, ALogP 6, HBA 5, HBD 2, PSA 70.39, QED 0.12
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2[nH]cnc2c1
InChIKey: WATBHWIEDLGEPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4KA catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.31, ALogP 1.85, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3scnc3c2)CC1
InChIKey: GAOHPDNOIGNDGW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 419.53, ALogP 2.38, HBA 7, HBD 1, PSA 97.19, QED 0.7
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCN(C)CC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: GVNSWAJQMADCRI-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 686.4, ALogP 5.22, HBA 10, HBD 1, PSA 129.27, QED 0.24
Compound (SMILES): C#CCN1CCC(CCc2cccc(OC(=O)N(C)CC)c2)CC1
InChIKey: SCPSEUBMTPQSLE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Amplex Red assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 328.46, ALogP 3.41, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1
InChIKey: ZQEMGSHFLAOJBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.83, ALogP 3.27, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Oc1c(F)cccc1F
InChIKey: KSTMIKVFFYUUDH-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.26, ALogP 3.63, HBA 5, HBD 1, PSA 87.88, QED 0.65
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: LMUHNHWGUVQZSH-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.08, ALogP 3.69, HBA 6, HBD 4, PSA 151.45, QED 0.28
Compound (SMILES): Cl[C@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: BLJSKYLBFPXWFR-CABZTGNLSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.67, ALogP 4.53, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(ccc(=O)n3C)c2)[nH]1
InChIKey: LACAGKCCSRQIKI-RPBOFIJWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCC2)c2ccccc12
InChIKey: HYLGUMLPCYRSFA-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 3.02, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): CC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: JGRISWOXHZGZPV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 338.42, ALogP 3.24, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=S)Nc4ccc(Br)c(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: AARRKLWESWJSEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 595.47, ALogP 7.39, HBA 6, HBD 2, PSA 68.3, QED 0.18
Compound (SMILES): C#CCN1CCN(CCOc2ccc(/C=C3/SC(=O)NC3=O)cc2)CC1
InChIKey: JKGDKSFATZGQJW-SAPNQHFASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.46, ALogP 1.64, HBA 6, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)n2)c2ccccc21
InChIKey: SJIIPGOCKAIKKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR wildtype (unknown origin) incubated for 40 mins in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 486.58, ALogP 5.16, HBA 7, HBD 4, PSA 121.17, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: RLVBPBAIKDFDFJ-XULZPCLLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 4278.58
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCOCCOCCOCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: FGLBYLXBDSWYMS-ZUEOZOSKSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1252.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(CC)ccc3c2)[nH]1
InChIKey: YMGFKZMMMPLPMK-IAPPQJPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 529.73, ALogP 6.01, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): Cl.N[C@H](CCB(O)O)C(=O)O
InChIKey: SIAJRDWJYITZRU-AENDTGMFSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1 transpeptidation in Pichia pastoris using L-GpNA as substrate in presence of Gly-Gly
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 146.94
Compound (SMILES): C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: JWWRFFTYPAHLAB-CQHAJPFMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGF2alpha content using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.99, ALogP 5.49, HBA 4, HBD 1, PSA 58.36, QED 0.35
Compound (SMILES): COc1ccc2c(c1O)C(=O)c1cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c(O)c1C2=O
InChIKey: YBQCHGJKVGQERM-IIESPVIWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 314 residues) expressed in baculovirus-insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.52, ALogP -2.17, HBA 15, HBD 8, PSA 242.13, QED 0.15
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccncc3nc2OC)[nH]1
InChIKey: MQRZDKMXNGUVAV-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCC3COCCOCCOCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: NCAZCDLIVOSTMU-GLWXMXPSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1088.38
Compound (SMILES): CC(C)(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: PCRMCHSDFBNDLX-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.94, ALogP 2.87, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)O[C@@H]1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2C)N(c2nc(N)nc(N)c2C#N)C1
InChIKey: OGHPCRCMIOOYQK-UZLBHIALSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 619.04, ALogP 2.12, HBA 13, HBD 4, PSA 218.61, QED 0.18
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)c1
InChIKey: VFBWIVZIRCEPKF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 389.42, ALogP 3.5, HBA 8, HBD 2, PSA 116.16, QED 0.5
Compound (SMILES): Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2cccc3ccccc23)n1
InChIKey: XJZDKGZTSXGLMG-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14542
Assay: Inhibition of human ENT2 transfected in nucleoside transporter-deficient pig PK-15 cells assessed as inhibition of [3H]-adenosine uptake by liquid scintillation counter analysis
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.5, ALogP 3.81, HBA 7, HBD 2, PSA 83.2, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nnccc3c2)[nH]1
InChIKey: UUFQKZKLIQHUQX-NOZRDPDXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(C)=CN(C)C(=O)[C@@H]2C
InChIKey: XHIMPAXJFAVERQ-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.39, ALogP 2.42, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): C/C(=N\NCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1cccs1
InChIKey: UILFRIQZWZPHBD-OOVDNXGRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.58, ALogP 5.33, HBA 7, HBD 1, PSA 71, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: LBKQDINTLRPUPJ-PWDIZTEBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 803.9, ALogP 6.99, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CCO)ccc21
InChIKey: OBRWJGKEHZJNCP-SNVBAGLBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.29, ALogP 1.77, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)ccc1O
InChIKey: FIYSGGPIPRQSEQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO demethylation activity expressed in Escherichia coli BL21 (DE3) incubated for 1 hrs using m3T nucleoside as substrate by LCMS-based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.26, ALogP 1.27, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): O=c1c(NCCCCCCCc2c3c(nc4ccccc24)CCCC3)c(NCCCCCCCc2c3c(nc4ccccc24)CCCC3)c1=O
InChIKey: WAPSZYCQSRLWDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BchE by spectrophotometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 670.94, ALogP 9.35, HBA 6, HBD 2, PSA 83.98, QED 0.07
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YUZYOYPFOLXCFW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO demethylation activity expressed in Escherichia coli BL21 (DE3) incubated for 30 mins using 5-mer ssRNA oligonucleotide [GG(m6A)CU] as substrate by LCMS-based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.31, ALogP 1.13, HBA 7, HBD 4, PSA 137.85, QED 0.57
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COc2ccc3c(C)cc(=O)oc3c2)n1
InChIKey: WCRLDDWRDAIHGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 (unknown origin)
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.42, ALogP 3.5, HBA 8, HBD 2, PSA 116.16, QED 0.5
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: ATJKHELAJSCQES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): Cc1c(/C=C2\SC(=S)NC2=O)cnn1-c1ccccc1
InChIKey: JBFBLQCKXXJPAX-GHXNOFRVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.4, ALogP 2.67, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2C)[nH]1
InChIKey: CBSKBXWGBOXKGI-SXOMAYOGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 529.73, ALogP 6.06, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)o1
InChIKey: FCWOOKFVJLJSCB-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.7, ALogP 6.22, HBA 6, HBD 1, PSA 88.33, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O
InChIKey: HYRSVBKTHZHKTO-PMCIFGPDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 4394.89
Compound (SMILES): COc1cc2c(c(OC)c1)CC(NC(=O)OCc1ccccc1)C2
InChIKey: BKFSLABZEPPKIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-nitrophenylacetate as substrate by spectrophotometry
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 327.38, ALogP 3.1, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VARVHYOTVXHELT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1093.29
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc(C(=O)O)cc2)ccc1O
InChIKey: MGSQMTWUEXIOHV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by substrate addition and measured after 15 mins using CODD peptide DLDLEMLAPYIPMDDDFQL as substrate by SPE-MS-based assay
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 331.28, ALogP 1.04, HBA 6, HBD 5, PSA 148.85, QED 0.53
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1C#N
InChIKey: SFOOZUUVSMCZJX-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.32, ALogP 3.52, HBA 5, HBD 1, PSA 87.88, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: UDWUBXLPCAHAQN-FOWTUZBSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 777.86, ALogP 6.59, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccncc3)ccc2F)c1
InChIKey: BHLLHZZJYJWRRD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C(F)(F)F
InChIKey: UFSUBLMYPKPVPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.38, ALogP 3.11, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): Cc1cc(Oc2nc(-c3ccc(N)nc3)nc(N3CCOCC3)n2)ccc1C(=O)N(C)C
InChIKey: XUGOLKWIVPFMMP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 435.49, ALogP 2.15, HBA 9, HBD 1, PSA 119.59, QED 0.64
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(OC(F)(F)F)cc1C#N
InChIKey: GURFQTGIRGVTAG-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.31, ALogP 4.42, HBA 6, HBD 1, PSA 97.11, QED 0.57