lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1sc2ccccc2c1C(=O)c1cccc2ccccc12
InChIKey: JAAUKJUHYAZVIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 1.5 hrs
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 330.45, ALogP 6.24, HBA 2, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CCCC[C@@H]1NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(C)=S)NC1=O
InChIKey: IEHBGAHJQRMSCS-VABKMULXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human His6-tagged SIRT3 using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate incubated for 10 mins in presence of beta-NAD+ by HPLC based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 582.81, ALogP 1.86, HBA 6, HBD 6, PSA 171.52, QED 0.18
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1
InChIKey: MMNDBWXSYKZKAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.67, ALogP 3.34, HBA 8, HBD 2, PSA 127.84, QED 0.44
Compound (SMILES): O=c1[nH]nc(-c2c(N3CCCCC3)nc3ccc(Cl)cc3c2-c2ccccc2)o1
InChIKey: KKPOBHHCNGNCLR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): O=C(O)CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(O)c1)C2)Cc1cccc(F)c1
InChIKey: OVGHJHDJWQPIDD-QQFNCUIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.52, ALogP 3.75, HBA 4, HBD 2, PSA 81.08, QED 0.61
Compound (SMILES): [C-]#[N+]c1c(F)ccc(C2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)CC3CO2)c1C
InChIKey: UHYDCSMYCROSHH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37° C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR™ reagent loading buffer and incubated, protected from light, at ambient temperature (23-25° C.) for 90 min. The loading buffer is replaced with assay buffer±test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate. The fluorescence intensity of wells containing 3 μM of a standard control ROMK inhibitor of the present invention is used to define the ROMK-sensitive component of thallium flux. Fluorescence in the presence of test compounds is normalized to control values to provide % fluorescence change. IC50 values represent the concentration of compound that inhibits 50% of the ROMK thallium flux signal.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.48, ALogP 1.28, HBA 9, HBD 0, PSA 106.52, QED 0.53
Compound (SMILES): CC1Cc2c(nnn2-c2cc[nH]n2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ONXCBAMKIXZYAD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 ul volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250Ã¿ the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 uL of the compound into 300 uL of assay buffer. A further 3x dilution occurred when transferring 50 uL/well of the compound plate to 100 uL/well in the cell plate. Cells were incubateÂ  with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 uL/well of BzATP (final concentration is 250 uM BzATP (human and rat) or 600 (mouse)). The fluorescence change was measured 180 seconds after adding the agonist.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 410.79, ALogP 3.25, HBA 5, HBD 1, PSA 79.7, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C#Cc3ccc4nccn4n3)c2)cc1
InChIKey: LUZBIIZLROKNIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PDGFRbeta: Automated FLIPR (Fluorometric Imaging Plate Reader) technology was used to screen for inhibitors of VEGF induced increases in intracellular calcium levels in fluorescent dye loaded endothelial cells. HUVEC (human umbilical vein endothelial cells) (Clonetics) were seeded in 384-well fibronectin coated black-walled plates overnight at 37° C./5% CO2. Cells were loaded with calcium indicator Fluo-4 for 45 minutes at 37° C. Cells were washed 2 times (Elx405, Biotek Instruments) to remove extracellular dye. For screening, cells were pre-incubated with test agents for 30 minutes, at a single concentration (10 uM) or at concentrations ranging from 0.0001 to 10.0 uM followed by VEGF165 stimulation (10 ng/mL). Changes in fluorescence at 516 nm were measured simultaneously in all 384 wells using a cooled CCD camera. Data were generated by determining max-min fluorescence levels for unstimulated, stimulated, and drug treated samples.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 3.69, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): CCC(=O)NC1CCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21
InChIKey: RTZNXQJJCMMOPY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: The expression plasmids contains the ORF for either human/cyno CYP11B1 or CYP11B2 under the control of a suitable promoter (CMV-promoter) and a suitable resistance marker (neomycin). Using standard techniques the expression plasmid is transfected into G-402 cells and these cells are then selected for expressing the given resistance markers. Individual cell-clones are then selected and assessed for displaying the desired enzymatic activity using 11-Deoxycorticosterone (Cyp11B2) or 11-Deoxycortisol (Cyp11B1) as a substrate. G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 μg/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 μM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.43, ALogP 3.17, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccc(Cl)cc3Cl)noc2NC(=O)c2ccc(Br)cc2)cc1
InChIKey: MFRQVEDUESBTOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as reduction in CO2 hydration preincubated for 15 mins by stopped flow assay
Measurement: Ki = 372.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 610.27, ALogP 5.56, HBA 6, HBD 3, PSA 144.39, QED 0.26
Compound (SMILES): COc1cc(O[C@H]2C[C@H](OC)C2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F
InChIKey: AITHVIDGNXLLKL-OXVRBNNJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation after 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 4.47, HBA 5, HBD 1, PSA 74.22, QED 0.68
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccsc1)c1ccc2nccc(/C=C/c3ccccc3)c2c1
InChIKey: BDNJFEGBHVEIHB-VOTSOKGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding Assay: Experimental Procedure CB-1 Membrane Binding: Into Greiner V bottom polypropylene plates, hCB1-CHO-K1 membranes (2 ug/well final concentration) in assay buffer (50 mM Tris-HCl pH 7.4, 5 mM MgCl2 and 0.5 mg/ml (0.05%) Ultra fatty acid free BSA) were dispensed. Membranes were purchased from Perkin Elmer. Test compounds were then added to each well and then [3H] CP 55, 940 (0.4 nM final well concentration) in assay buffer (50 mM Tris-HCl pH 7.4, 5 mM MgCl2 and 0.5 mg/ml (0.05%) Ultra fatty acid free BSA) was added. Samples were mixed and incubated for 90 min at 30° C. in the Greiner V Bottom Polypropylene plate. After incubation, assay reagents were transferred to a blocked 384 well polypropylene filter plates. The binding reaction was stopped by filtration and washed seven times with ice cold rinse buffer. Filter plates were then dried overnight at room temperature. The next day, plate bottoms were sealed with plate tape and 15 ul MicroScint 20 was added to each well. Plates were incubated for 2 h and radioactivity was measured by Topcount.
Measurement: EC50 = 223.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.99, ALogP 7.4, HBA 3, HBD 1, PSA 33.12, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCCOC)cc3)nn21
InChIKey: HDOYBSYHRJWGJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylation at Tyr223 residue preincubated for 1 hr followed by pervanadate or Na3VO4 stimulation for 20 mins by HTRF assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 461.52, ALogP 3.2, HBA 7, HBD 3, PSA 120.5, QED 0.33
Compound (SMILES): Cn1ncc(Br)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1Cl
InChIKey: BYVJQTWXRQZYNL-NSHDSACASA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length human AKT3 expressed in Sf9 cells assessed as reduction in substrate phosphorylation using biotin-ahx-ARKRERAYSFGHHA-amide substrate and [gamma-33P]ATP incubated for 40 mins by top count microplate scintillation counting method
Measurement: IC50 <= 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.79, ALogP 4.88, HBA 5, HBD 2, PSA 72.94, QED 0.49
Compound (SMILES): COc1cc(OC(F)(F)F)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIKey: PPNCRGSHPUGOHT-CYBMUJFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation after 60 mins by HTRF assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.35, ALogP 4.96, HBA 4, HBD 1, PSA 64.99, QED 0.68
Compound (SMILES): COc1ncc(Cl)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: SDBDKYZLXVUCFR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: HEK 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation. Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.92, ALogP 3.53, HBA 8, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): CCCCOc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1
InChIKey: WZFMNKQUHNEMQA-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.45, ALogP 5.43, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)C(N)=O)c1
InChIKey: HZVSBPHWYBQBIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.06, HBA 8, HBD 1, PSA 108.39, QED 0.48
Compound (SMILES): Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)c(F)cc3ncc21
InChIKey: IJNIRMWVECLJOY-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Cellular Assay: Assay c) BT474 cells (human breast ductal carcinoma, ATCC HTB-20) were seeded into black 384 well plates (Costar, #3712) at a density of 5600 cells/well in DMEM containing 10% FBS and 1% glutamine and allowed to adhere overnight. The following morning compounds in 100% DMSO were added to assay plates by acoustic dispensing. After a 2 h incubation at 37° C. and 5% CO2, the medium was aspirated and the cells were lysed with a buffer containing 25 mM Tris, 3 mM EDTA, 3 mM EGTA, 50 mM sodium fluoride, 2 mM Sodium orthovanadate, 0.27 M sucrose, 10 mM β-glycerophosphate, 5 mM sodium pyrophosphate, 0.5% Triton X-100 and complete protease inhibitor cocktail tablets (Roche #04 693 116 001, used 1 tab per 50 ml lysis buffer). After 20 minutes, the cell lysates were transferred into ELISA plates (Greiner #781077) which had been pre-coated with an anti total-AKT antibody in PBS buffer and non-specific binding was blocked with 1% BSA in PBS containing 0.05% Tween 20. Plates were incubated over night at 4° C. The next day the plates were washed with PBS buffer containing 0.05% Tween 20 and further incubated with a mouse monoclonal anti-phospho AKT T308 for 2 h. Plates were washed again as above before addition of a horse anti-mouse-HRP conjugated secondary antibody. Following a 2 h incubation at r.t., plates were washed and QuantaBlu substrate working solution (Thermo Scientific #15169, prepared according to provider's instructions) was added to each well. The developed fluorescent product was stopped after 60 minutes by addition of Stop solution to the wells. Plates were read using a Tecan Satire plate reader using 325 nm excitation and 420 nm emission wavelengths respectively. Except where specified, reagents contained in the Path Scan Phospho AKT (Thr308) sandwich ELISA kit from Cell Signalling (#7144) were used in this ELISA assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.59, ALogP 4.31, HBA 8, HBD 0, PSA 74.41, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(N3CCc4c(cnc5cc(CO)c(CO)cc45)C3)c2)cc1
InChIKey: WBJSTEBYHZKTPY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PDGFRbeta Kinase Assay: Biochemical PDGFRβ kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 36 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain PDGFR-b protein (Millipore). Following a 60 minute incubation at 30° C., the reactions were washed 2 mls per well PBS-T. 100 ul of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate diluted 1:10,000 in PBS-T was added to the wells for 30 minutes. Following a 2 mls per well wash with PBS-Tween-20, 100 ul of 0-Phenylenediamine Dihydrochloride in phosphate-citrate buffer, containing urea hydrogen peroxide, was added to the wells for 7-10 minutes as a colorimetric substrate for the peroxidase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.6, ALogP 5.16, HBA 5, HBD 3, PSA 85.69, QED 0.35
Compound (SMILES): CCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: UHTLKZSSOZYNMP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 72 hrs by Alamar blue assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.49, ALogP 4.6, HBA 7, HBD 0, PSA 65.3, QED 0.45
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)C1
InChIKey: YPFGMVKCTXWLSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In vitro JAK Kinase Assay: The catalytic domains of human JAK1 (a.a. 837-1142), Jak2 (a.a. 828-1132) and Jak3 (a.a. 781-1124) with an N-terminal His tag were expressed using baculovirus in insect cells and purified. The catalytic activity of JAK1, JAK2 or JAK3 was assayed by measuring the phosphorylation of a biotinylated peptide. The phosphorylated peptide was detected by homogenous time resolved fluorescence (HTRF). IC50s of compounds were measured for each kinase in the 40 microL reactions that contain the enzyme, ATP and 500 nM peptide in 50 mM Tris (pH 7.8) buffer with 100 mM NaCl, 5 mM DTT, and 0.1 mg/mL (0.01%) BSA. For the 1 mM IC50 measurements, ATP concentration in the reactions was 1 mM. Reactions were carried out at room temperature for 1 hr and then stopped with 20 μL 45 mM EDTA, 300 nM SA-APC, 6 nM Eu-Py20 in assay buffer (Perkin Elmer, Boston, Mass.). Binding to the Europium labeled antibody took place for 40 minutes and HTRF signal was measured on a Fusion plate reader (Perkin Elmer, Boston, Mass.)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 517.6, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(NCC5CC5)n4)c3c2)o1
InChIKey: OBPOSYGZESRPFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 0.668 nM (pChEMBL 9.180000305175781)
Descriptors: MW 347.38, ALogP 3.08, HBA 7, HBD 3, PSA 118.54, QED 0.51
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: PINVBIOHURQBSS-SFTDATJTSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=C(O)CCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: JGCAWTYGXUDFDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at recombinant human S1PR2 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1
InChIKey: NKFHWFKTJZPFPV-WBNPGJJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
InChIKey: LKROTCXRJRCMTD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCCC(=O)NO)cc2)cc1
InChIKey: JTIHASXXLJXMQA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.59, ALogP 4.99, HBA 6, HBD 3, PSA 113.32, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc(Br)c4)n3n2)cc1
InChIKey: HJVXJIWHTZJQSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F
InChIKey: JCSJNNBJTFWLCL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIKey: YSQLRLSKRCCCEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at recombinant human S1PR2 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
InChIKey: UFGCTWUIESUHQP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.26, ALogP 3.14, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): Cc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: OEUKZKKQZXONMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: XDCOYBQVEVSNNB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at recombinant human S1PR2 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCC(=O)NO)cc2)cc1
InChIKey: WXAQQLMBKHXMFP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 510.54, ALogP 4.21, HBA 6, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(Cl)cc4)nc3s2)cc1
InChIKey: NKXFTDUIENMOER-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.88, ALogP 3.43, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NOQOFLYOHWIEIX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.97, ALogP 4.02, HBA 6, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIKey: YBSYHFKOEIPBKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GHNOBPHHWDUEPX-SFTDATJTSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MRSJGZOHZHYGIE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.61, ALogP 3.44, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)ccc1Cl
InChIKey: JRNSVVDDKAJZGF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HNNKXKOZMNUTRV-PMACEKPBSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: UZHICMGVAYPCLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full length human PDE4A4 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 334.32, ALogP 3.72, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc([N+](=O)[O-])c4)nc3s2)cc1
InChIKey: DKRFYKHPXCLADG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1cccc2[nH]c3c4ccncc4cc(C#N)c3c12
InChIKey: DSISPBFCWKLZEA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIKey: JZHRRJZFYZXVCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QKYLBJRXQYJQCW-PMACEKPBSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 444.53, ALogP 3.28, HBA 6, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BVEOTPSLZBZHMW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.59, ALogP 2.68, HBA 7, HBD 4, PSA 156.41, QED 0.18
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 cytoplasmic domain (564 to 958 residues) expressed in baculovirus expression system
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F
InChIKey: YGAQJVYCLILFBJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): COc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: XOROYJAKDAWFBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: XKWIJYQQFHISGK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 519.6, ALogP 4.35, HBA 8, HBD 3, PSA 131.5, QED 0.14
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: SIPXZVBYDZYCJQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 519.6, ALogP 4.05, HBA 9, HBD 2, PSA 120.5, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(F)cc4)nc3s2)cc1
InChIKey: FHGVCKLKQFMGFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.42, ALogP 2.91, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2n1
InChIKey: NJETXHOGHMMTEB-KPKJPENVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.3, ALogP 3.03, HBA 4, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): Cc1ccc(-c2cn3nc(-c4ccc(S(N)(=O)=O)cc4)sc3n2)cc1
InChIKey: SBSAHJVUNNJJHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc([N+](=O)[O-])c4)n3n2)cc1
InChIKey: JYTIIKDIKWQAHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: VFHKIABQXHFFPR-VXKWHMMOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C(OC)C2CC2)c1
InChIKey: KZKWCIQVXAKUIX-WZWQRFCSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 530.64, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: DHTIEPUWNIRXPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 579.77, ALogP 5.93, HBA 7, HBD 1, PSA 70.47, QED 0.23
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: GQBQUBULFDQKBM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc(Br)c4)nc3s2)cc1
InChIKey: CMBCEUZWYBBPAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVCWJIWRPGTNSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 635.88, ALogP 7.49, HBA 7, HBD 1, PSA 70.47, QED 0.14
Compound (SMILES): COc1cc([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: NVTFNOJXPJWMLH-PMACEKPBSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: RHIHLJRYWPATPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 386.46, ALogP 2.78, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc([N+](=O)[O-])cc4)nc3s2)cc1
InChIKey: RKKVZDFFTSEMRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: HHWYFTNQJISJLG-SFTDATJTSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FXJNCIZGQFVQLF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.78, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GJEOIPWOOVXMSD-VXKWHMMOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
InChIKey: ORBLOJJZDLUQDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide as substrate by mobility shift assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 414.85, ALogP 3.63, HBA 8, HBD 2, PSA 103.19, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: QVMOLXHRHHMTTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 607.82, ALogP 6.71, HBA 7, HBD 1, PSA 70.47, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(-c5ccccc5)cc4)nc3s2)cc1
InChIKey: ZJXLZMFNWAACEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.53, ALogP 4.44, HBA 6, HBD 1, PSA 90.35, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: WOQNVLPDIGPVKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide as substrate by mobility shift assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: HFXNFOSTKCPMIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 565.74, ALogP 5.54, HBA 7, HBD 1, PSA 70.47, QED 0.28
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: ADORMHQFWRYXJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.66, ALogP 4.83, HBA 9, HBD 2, PSA 120.5, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Cl)cc4)n3n2)cc1
InChIKey: VMLPLUPKEVGPQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.88, ALogP 3.43, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1
InChIKey: SMVHCOBBHAPLPU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.32, ALogP 2.95, HBA 4, HBD 2, PSA 94.56, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2c2ccccc2OC(F)F)cc1
InChIKey: KFXGWBBGGVAWMD-PMACEKPBSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 444.46, ALogP 3.81, HBA 4, HBD 1, PSA 89.7, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Br)cc4)n3n2)cc1
InChIKey: PXRRFERRRLQTTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: USTUXJJHLUYACA-VXKWHMMOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase-7 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: BPBJURKFWJXNTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full length human PDE4A4 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 348.35, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.85