lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RNGASMXMRZMEMN-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.09, ALogP 4.7, HBA 4, HBD 1, PSA 103.72, QED 0.41
Compound (SMILES): CN(C)C(=O)C(CCNCCc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: MYMOYRKEPVSSAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.54, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccc(F)c2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: ZFVKFCCCOBGVHQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human HDAC6 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): O=C(O)Cn1nc(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: VBGQQCRXEBOHKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 438.87, ALogP 3.16, HBA 7, HBD 1, PSA 98.72, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
InChIKey: HDUIGRFXWUQQGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 385.23, ALogP 2.37, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Nc1nc2c(ccn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JERWXQCLSXBDEU-BVRGIUQKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 648.55, ALogP 2.11, HBA 15, HBD 5, PSA 212.23, QED 0.2
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F
InChIKey: QHTJZFWEQYRYQE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 322.29, ALogP 2.53, HBA 6, HBD 2, PSA 95.64, QED 0.76
Compound (SMILES): C#CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3ccn(C)n3)n2)cc1NC(=O)C=C
InChIKey: IFKCLMDEPDCIBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 50.76 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.58, ALogP 2.83, HBA 10, HBD 3, PSA 112.47, QED 0.26
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1
InChIKey: QJOKMKBZEMLHIM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 96.38 nM (pChEMBL 7.019999980926514)
Descriptors: MW 515.6, ALogP 4.07, HBA 8, HBD 4, PSA 114.1, QED 0.28
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1ccccc1
InChIKey: IBNDZHBEHXBGDO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.59, ALogP 3.8, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: RNLNFTQJIYFRSH-DLBZAZTESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(DNP)D-R-NH2 as a substrate
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 494.37, ALogP 3.39, HBA 7, HBD 3, PSA 128.51, QED 0.56
Compound (SMILES): Cc1cn(C)nc1Nc1cc2c(c(N)n1)c(C#N)c(N1CCC[C@H]1C)n2C
InChIKey: PQAGIORTHSTASZ-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.46, ALogP 2.8, HBA 8, HBD 2, PSA 100.72, QED 0.74
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: KCVWKEUSPWDNBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.65, ALogP 3.13, HBA 8, HBD 1, PSA 120.86, QED 0.36
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)c4)CC3)c2c1
InChIKey: XZWIGRIXJBNFGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O
InChIKey: KVLLCVZEILXFDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expressed in insect cells using H3K9(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by Alphascreen assay
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 290.34, ALogP 2.19, HBA 4, HBD 2, PSA 83.05, QED 0.48
Compound (SMILES): O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
InChIKey: IQKNCBUBONVBNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 preincubated for 10 mins followed by NADPH addition and measured at 20 to 50 mins by LC-MS/MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 441.27, ALogP 5.24, HBA 5, HBD 1, PSA 81.42, QED 0.46
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2
InChIKey: SHRNMJSKKQHLKT-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 409.43, ALogP 1.07, HBA 8, HBD 2, PSA 96.68, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2
InChIKey: WKBMRZDYCZPLFO-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 463.93, ALogP 3.9, HBA 8, HBD 2, PSA 101.1, QED 0.45
Compound (SMILES): Cc1cc(C)cc([C@@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-JOCHJYFZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG-tagged PRMT6 (unknown origin) expressed in HEK293T assessed as reduction in H4R3me2a level measured after 20 hrs by SDS gel electrophoresis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
InChIKey: LQAWDKQOLJURMN-DUROQTLYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 50 mins by microplate reader analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.42, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: DMHYAQLYAFULCU-VXKWHMMOSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.97, ALogP 2.81, HBA 3, HBD 4, PSA 103.09, QED 0.26
Compound (SMILES): NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: AJBIIZLEMNVANQ-CTNGQTDRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha 2C adrenergic receptor (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CCCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: WHWAZIWRYFOXFQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expressed in insect cells using H3K9(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by Alphascreen assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 242.3, ALogP 1.75, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): CCC(C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XXYWTOKETJFPMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 506.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 271.34, ALogP 1.25, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): CON(C)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: HMRQNXQTMJUDBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 367.41, ALogP 3.13, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-DUSRTOIOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca mulatta
UniProt: P61813
Assay: Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1197.48
Compound (SMILES): C[C@H](NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOC[C@@H]4C)n3)cc2)cc1)C(N)=O
InChIKey: LMXYZMNDIFPRCF-OALUTQOASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 589.66, ALogP 1.85, HBA 10, HBD 4, PSA 176.93, QED 0.3
Compound (SMILES): CNC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: XZKDYHDTDSBKKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK3 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 341.85, ALogP 3.47, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccco1
InChIKey: PMGRDIKEQFHCSA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 338.37, ALogP 5.02, HBA 5, HBD 1, PSA 74.74, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cnn(C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GGMCKPMWBJESJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 495.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.56, ALogP 2.83, HBA 10, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: GKPOHSSTLWSOGV-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (PAR2): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (PAR2) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.79
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: NESWHIPLHKEXOY-YPMHNXCESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PDGFRalpha Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), Bovine serum albumin (BSA) and dimethylsulfoxide (DMSO) were purchased from Sigma-Aldrich. Tris-HCl buffer was purchased from Biosesang. PDGFRα kinase and Poly (4:1 Glu, Tyr) Peptide were purchased from Signalchem.PDGFRα kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human PDGFRα (40 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (0.5 μg/μl) and 5 μL of ATP (125 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 50 μM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 1 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.84, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: VRZLGSXKZZLNLO-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (PAR2): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (PAR2) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: QANBHYSEYDYUTP-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (PAR2): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (PAR2) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: SFFSWMIVCZTNBC-YPMHNXCESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PDGFRalpha Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), Bovine serum albumin (BSA) and dimethylsulfoxide (DMSO) were purchased from Sigma-Aldrich. Tris-HCl buffer was purchased from Biosesang. PDGFRα kinase and Poly (4:1 Glu, Tyr) Peptide were purchased from Signalchem.PDGFRα kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human PDGFRα (40 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (0.5 μg/μl) and 5 μL of ATP (125 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 50 μM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 1 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc2c(O)c(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: TUCBVMZLIZJSTJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Activities on Plasmin (Boc-QAR-AMC): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.36, ALogP 3.27, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: LERYNNIOTWZURB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Activities on Plasmin (Boc-QAR-AMC): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (Boc-QAR-AMC) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 284.36, ALogP 3.23, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: AEZMREWUYWLTQN-KGLIPLIRSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: c-KIT Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), Manganese(II) chloride (MnCl2), Bovine serum albumin (BSA) and dimethylsulfoxide (DMSO) were purchased from Sigma-Aldrich. Tris-HCl buffer was purchased from Biosesang. c-Kit kinase and Poly (4:1 Glu, Tyr) Peptide were purchased from Signalchem.c-Kit kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human c-Kit (100 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (250 ng/μl) and 5 μL of ATP (250 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 2 mM MnCl2; 50M DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 2 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at 30° C. for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30 min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 3853 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.42, ALogP 4.88, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IOYPAQFESXRNJZ-CUZNLEPHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1506.76
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)c(OC)c1OC
InChIKey: WLURIJZBBHRHBR-QPJJXVBHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-GlyLys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.37, ALogP 2.35, HBA 7, HBD 2, PSA 89.91, QED 0.48
Compound (SMILES): Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIKey: HDRXGGWSEWGELG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 429.33, ALogP 5.17, HBA 6, HBD 0, PSA 52.3, QED 0.45
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccccc2)nc(Nc2ccc(S(N)(=O)=O)cc2)c1C#N
InChIKey: WEJWYQDHVCEHPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 467.58, ALogP 3.84, HBA 8, HBD 2, PSA 138.83, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccncc1
InChIKey: ZDWIPZFXMSDKLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 128.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.33, ALogP 0.46, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: YCWJXKRCBZLEPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 6, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: ULGONQSWPGCYPW-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.43, ALogP 5.22, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]n1
InChIKey: HXUXWMTVOADUHS-GLLLEQLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): COc1cc(CCc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: WUKMXVVRRPZLOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.75, ALogP 4.14, HBA 9, HBD 1, PSA 126.43, QED 0.31
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: VKDRJSDXCOYHQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 36.03 nM (pChEMBL 7.440000057220459)
Descriptors: MW 599.82, ALogP 6.84, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): COc1cc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc(OC)c1OC
InChIKey: UYZFMDDTYKKSNC-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-GlyLys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.48, ALogP 4.07, HBA 7, HBD 2, PSA 95.7, QED 0.45
Compound (SMILES): O[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-ZTFGCOKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): Cl.O=C(Cc1ccsc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZYLUUXKEAXGKTQ-BKTSAOQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): O=C(NO)c1cccc(/C=C/c2ccnc(-c3ccccc3O)c2)c1
InChIKey: DJOMXKUTPIXRRB-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)c2cnc(NCc3cccnc3)nc2)c1
InChIKey: QUFWCLLJSUHQDF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 3: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a two-fold series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 2.5 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in 5 uM acetic acid. The final concentrations in the assay were 2 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated at room temperature for 15 minutes and before they were read on a Tecan Safire using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 304.35, ALogP 3.02, HBA 5, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(-c1cc(F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIKey: FAJMNJHLDPNTLS-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2401 nM (pChEMBL 5.619999885559082)
Descriptors: MW 573.52, ALogP 4.67, HBA 7, HBD 1, PSA 93.17, QED 0.24
Compound (SMILES): OC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-HTICZQJRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccc(C(=O)NO)cc3)c2c1
InChIKey: HIOZEWIRWUKCJY-RUDMXATFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.42, ALogP 2.67, HBA 4, HBD 4, PSA 103.45, QED 0.29
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RNGASMXMRZMEMN-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1R expressed in CHO-K1 cell membrane assessed as increase in [35S]GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 587.09, ALogP 4.7, HBA 4, HBD 1, PSA 103.72, QED 0.41
Compound (SMILES): CN(C)C(=O)C(CCNCCc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: MYMOYRKEPVSSAG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.54, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccc(F)c2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: ZFVKFCCCOBGVHQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human HDAC3 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): O=C(O)Cn1nc(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: VBGQQCRXEBOHKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in presence of 2% HSA by ELISA
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 438.87, ALogP 3.16, HBA 7, HBD 1, PSA 98.72, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
InChIKey: HDUIGRFXWUQQGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.23, ALogP 2.37, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Nc1nc2c(ccn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JERWXQCLSXBDEU-BVRGIUQKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 648.55, ALogP 2.11, HBA 15, HBD 5, PSA 212.23, QED 0.2
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F
InChIKey: QHTJZFWEQYRYQE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 322.29, ALogP 2.53, HBA 6, HBD 2, PSA 95.64, QED 0.76
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1
InChIKey: QJOKMKBZEMLHIM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 87.57 nM (pChEMBL 7.059999942779541)
Descriptors: MW 515.6, ALogP 4.07, HBA 8, HBD 4, PSA 114.1, QED 0.28
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1ccccc1
InChIKey: IBNDZHBEHXBGDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.59, ALogP 3.8, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: RNLNFTQJIYFRSH-DLBZAZTESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type APP751 (unknown origin) expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.37, ALogP 3.39, HBA 7, HBD 3, PSA 128.51, QED 0.56
Compound (SMILES): Cc1cn(C)nc1Nc1cc2c(c(N)n1)c(C#N)c(N1CCC[C@H]1C)n2C
InChIKey: PQAGIORTHSTASZ-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.46, ALogP 2.8, HBA 8, HBD 2, PSA 100.72, QED 0.74
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: KCVWKEUSPWDNBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.65, ALogP 3.13, HBA 8, HBD 1, PSA 120.86, QED 0.36
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O
InChIKey: KVLLCVZEILXFDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 290.34, ALogP 2.19, HBA 4, HBD 2, PSA 83.05, QED 0.48
Compound (SMILES): O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
InChIKey: IQKNCBUBONVBNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma (unknown origin) phosphorylation at pS273 residue
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.27, ALogP 5.24, HBA 5, HBD 1, PSA 81.42, QED 0.46
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2
InChIKey: SHRNMJSKKQHLKT-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 409.43, ALogP 1.07, HBA 8, HBD 2, PSA 96.68, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2
InChIKey: WKBMRZDYCZPLFO-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 463.93, ALogP 3.9, HBA 8, HBD 2, PSA 101.1, QED 0.45
Compound (SMILES): Cc1cc(C)cc([C@@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-JOCHJYFZSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: AJBIIZLEMNVANQ-CTNGQTDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CCCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: WHWAZIWRYFOXFQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 242.3, ALogP 1.75, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): CCC(C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XXYWTOKETJFPMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 636.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.34, ALogP 1.25, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): CON(C)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: HMRQNXQTMJUDBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 367.41, ALogP 3.13, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-DUSRTOIOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by calcium mobilization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1197.48
Compound (SMILES): C[C@H](NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOC[C@@H]4C)n3)cc2)cc1)C(N)=O
InChIKey: LMXYZMNDIFPRCF-OALUTQOASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 589.66, ALogP 1.85, HBA 10, HBD 4, PSA 176.93, QED 0.3
Compound (SMILES): CNC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: XZKDYHDTDSBKKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK4 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 341.85, ALogP 3.47, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: GKPOHSSTLWSOGV-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Effect on the Enzymatic Activity of KLK: Table 4: The molecules were tested in order to evaluate their possible inhibitory effect on the enzymatic activity of KLK1. The % inhibitions were determined from the residual activity of the hydrolysis of the Boc-PFR-AMC fluorogenic substrate (100 μM) by KLK1 (1.6 nM) after 15 minutes of incubation at 37° C. with each molecule at 10 μM.
Measurement: IC50 = 39270 nM (pChEMBL 4.409999847412109)
Descriptors: MW 256.31, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.79
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: NESWHIPLHKEXOY-YPMHNXCESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Kinase Assay: c-Kit kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human c-Kit (100 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (250 ng/μl) and 5 μL of ATP (250 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 2 mM MnCl2; 50 μM DTT.). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 2 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at 30° C. for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30 min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: Ki = 4022 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.84, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.7