lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(NC(=O)[C@H]2CCC[C@@H](NC(=O)[C@H]3C[C@H](O)C3)C2)cc1-c1cc(F)c2ncn(C(C)C)c2c1
InChIKey: DPLUHOORPHUMHS-WJMWBRGCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: CDK4/CyclinD1 Enzymatic Activity Assay: The inhibitory activity of compounds was evaluated in vitro using TR-FRET assay with white 384-well low volume microplate (Greiner Bio-One). CDK4/Cyclin D1 catalyzed phosphorylation of peptide in the presence and absence of compounds was measured and used in IC50 determination. Recombinant protein complex CDK4/Cyclin D1, expressed from insect cell, was purchased from ProQinase. Testing compounds were dissolved in DMSO at 1 mM and tested in 9-dose IC50 mode. The reaction mixture was prepared by mixing CDK4/CyclinD1 (1 nM final), ULight-4E-BP1 (100 nM final, Perkinelmer, TRF0128-D), and ATP (2 mM final) in assay buffer (20 mM of HEPES pH 7.4, 1 mM of EGTA, 0.05% BSA, 0.005% Tween 20, and 1 mM TCEP). The compound of interest in DMSO was added to each well in 3-fold serial dilution by dispenser (TECAN D300E) to make a 9.9 μL of reaction mixture. After 20 minutes preincubation at room temperature, 0.1 μL MgCl2(10 mM final) was added to initiate the reaction. Following a 45 minutes incubation at 37° C., the reaction was stopped by addition of 2 μL of quenching buffer consisting of Lance detection buffer (Perkinelmer CR97-100C), LANCE Ultra Europium-anti-P-4E-BP1 (Perkinelmer, TRF0216-D), EDTA, and incubate at room temperature for additional 60 minutes in dark. The reaction signal was measured by Envision multimode plate reader (PerkinElmer, 2102-0010).
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 507.61, ALogP 4.51, HBA 6, HBD 3, PSA 109.14, QED 0.45
Compound (SMILES): Fc1cc(Nc2ncc3ccc4ncc(C5CCCC5)n4c3n2)ncc1N1CCNCC1
InChIKey: ZZGZCQUEZVKTAM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Biochemical Kinase Inhibition Assay: Potency determination of biochemical kinase inhibition test. Kinase activity test and IC50 determination. Firstly, 10 ng of recombinant CDK4/Cyclin D1 (Life Technologies PV4204) was diluted in kinase buffer (20 mM Tris pH 7.5, 10 mM MgCl2, 0.01% NP-40, 2 mM DTT), and was incubated with inhibitors at the indicated concentration at room temperature for 30 minutes. The kinase reaction was initiated by adding 1 μg (1.5 μM) of recombinant retinoblastoma protein, 5 μM ATP and 10μ Ci γ-32P-ATP. The reaction was incubated at 30° C. for 20 minutes, and was terminated by adding 2×Laemmli sample buffer, heated at 95° C. for three minutes, and the resulting solution was dissolved with 12% acrylamide SDS-PAGE and autoradiographed. A densitometer (Bio-Rad) was used to quantify the corresponding phosphorylated substrate protein bands. The resulting density values were plotted as a function of the log drug concentration using Prism 4 Graphpad software, IC50 values were determined by plotting a non-linear regression curve with a variable slope.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.51, ALogP 3.62, HBA 8, HBD 2, PSA 83.27, QED 0.51
Compound (SMILES): Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)c3c2OCCC3(O)C(F)(F)F)c2n[nH]c(=O)o2)c1C
InChIKey: RSZPVZDQGPEVGH-HPDMJOHASA-N
Target: Ribonucleotide reductase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7LG56
Assay: Human RNR Inhibition Effect: The inhibitory activity against the ribonucleotide reduction reaction (hereinafter referred to as RNR reaction) of the test compound was determined by measuring the formation of deoxycytidine diphosphate (hereinafter referred to as dCDP) from cytidine diphosphate (hereinafter referred to as CDP) by the following method.Human M1 subunit and human M2 subunit (mutant lacking amino terminal 59 amino acids), which are fused a histidine tag at the amino terminus, are overexpressed in Escherichia coli and are solubilized after collection, and histidine tagged human M1 and M2 proteins were purified on a nickel chelate column.For measuring the inhibitory activity of the test compound against the RNR reaction, the method described in the document [CANCER RESEARCH 64, 1-6, 2004] was referred to.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 579.96, ALogP 4.13, HBA 7, HBD 3, PSA 134.52, QED 0.37
Compound (SMILES): O=c1[nH]c2ncc(-c3cccc(C(F)F)c3)cc2n1Cc1cncc(F)c1
InChIKey: PZWIDHYFDZPUMO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.33, ALogP 3.91, HBA 4, HBD 1, PSA 63.57, QED 0.59
Compound (SMILES): CCc1cnc(-c2cc(OC[C@@H]3CCCO3)cc(C(=O)N[C@H](C)c3ccc(C)nn3)c2)s1
InChIKey: CEYURJDFNAEZIM-APWZRJJASA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Fluo-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C. The final assay DMSO concentration is 1%.The agonist, α,β-Me-ATP, was added in a volume of 20 μl at a concentration representing the EC80 value. The fluorescence was measured for an interval of 90 sec at 2 sec intervals and analyzed based on the increase in peak relative fluorescence units (RFU) compared to the basal fluorescence. Peak fluorescence was used to determine the response to agonist obtained at each concentration of test compound by the following equation: % Response=100*(RFU(test compound)−RFU(control))/(RFU(DMSO)−RFU(control)).
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.58, ALogP 4.52, HBA 7, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): CCc1cnc(-c2cc(OCC3(F)CN(C)C3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIKey: HCTVCZSENAWJEB-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelating dye Rim-4 (Molecular Probes). The excitation and emission wavelengths used to monitor fluorescence were 470-495 nm and 515-575 nm, respectively. Cells expressing purinergic receptors P2X3 (human) or P2X2/3 (human) were plated at a density of 15,000 cells/well in collagen-coated 384-well plates approximately 20 hours before beginning the assay. On the day of the assay, 20 μl of loading buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, 2 μM Fluo-4, and 5 units/mL, hexokinase, pH=7.4) was added and cells dye-loaded for 90 min at 37° C. The dye supernatant was removed and replaced with 45 μl probenecid buffer (Hank's balanced salt solution, 20 mM HEPES, 0.5 mM CaCl2, 0.5 mM MgCl2, 0.1% BSA, 5 mM probenecid, 10 mM D-glucose monohydrate, pH=7.4). The test compound was added in a volume of 5 μl and allowed to incubate for 30 min at 37° C.
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 522.57, ALogP 5.31, HBA 6, HBD 1, PSA 67.35, QED 0.41
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OCCN5CCOCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: URLDQOBJLRISOY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.65, ALogP 2.24, HBA 12, HBD 0, PSA 117.17, QED 0.3
Compound (SMILES): CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2nc(C)c(C)cc21
InChIKey: GHJOVBRBPVEUOD-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P16499
Assay: PDE Enzyme Assays Using [3H]cGMP as Substrate: The following phosphodiesterase activities are measured using [3H]cGMP as reaction substrate: human PDE6A/6B. The catalytic active form of human PDE6 is a dimer composed of a α (human PDE6A) and β subunits (human PDE6B). The dimer of human PDE6A/6B is produced by the coexpression and purification strategy, using two purification steps, i.e., NiNTA and anti-FLAG Sepharose chromatography. The assay buffer is prepared to give a final concentration in the assay of 50 mM Tris-HCl, 8.3 mM MgCl2, 1.7 mM EDTA and 0.1% Bovine serum albumin at pH 7.5. The final enzyme concentration is 5 nM. The reactions are started by addition of the substrate, [3H]cGMP, to give a final concentration of 80 nM.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.45, ALogP 3.3, HBA 6, HBD 0, PSA 65.08, QED 0.71
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1
InChIKey: BMCKWRUTJXVUFF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.57, ALogP 2.56, HBA 6, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
InChIKey: XRFFUVUJIBWJII-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
InChIKey: PBFPUNUZLFYRGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): [18F]c1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-GBSHIBCGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
InChIKey: QPAMZHIOZFVTFI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIKey: ASRVLPPSPFUIAG-FVQBIDKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
InChIKey: JGOKWXDQJRLPLM-IIAWOOMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to human alpha4beta2 nAChR expressed in human SHEP1 cells
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 283.35, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN(Cc1cc(-c2ccccc2Cl)no1)C(=O)C1CCNCC1
InChIKey: CYVLVDMCSIBANZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Activation of human alpha3beta4 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.82, ALogP 2.95, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: ZYSDUCLOQUOUSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Activation of human alpha3beta4 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 3.78, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): Cc1c(-c2cc(-c3ccccc3Cl)no2)cnn1C1CCNCC1
InChIKey: QRRFQNFXXUZNAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Activation of rat alpha4beta2 nAChR by fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.83, ALogP 4.09, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Br)ccc3O)cc(=O)c2c1
InChIKey: NYRFXWGBTPDDKD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.18, ALogP 3.97, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4703 nM (pChEMBL 5.329999923706055)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 194.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in mammalian expression system/CyclinD3 by KdELECT kinase assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Br)ccc3O)cc(=O)c2c1
InChIKey: NYRFXWGBTPDDKD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.18, ALogP 3.97, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4703 nM (pChEMBL 5.329999923706055)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 194.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCCC2
InChIKey: MVWPGFJRLPTZQJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: YBUNMPDOPJOUFZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 258.35, ALogP 3, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCCC2
InChIKey: GUDXENVGLUFJOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCC2
InChIKey: YMPQZSPOMNODPH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1C
InChIKey: ZHOGWCBNPGYLOR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.32, ALogP 2.75, HBA 5, HBD 1, PSA 64.69, QED 0.66
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCC2
InChIKey: KDVNYSFYFJOXEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1Cc1ccccc1
InChIKey: ARVFZPKMFCDHRI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.42, ALogP 4.03, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1nc(C3CC3)cc(C(F)(F)F)c12
InChIKey: CRXPAIPXKPBRLN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.3, ALogP 3.72, HBA 5, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccccc3)cc12
InChIKey: KOEWWBBSRQMABA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12
InChIKey: ORMANVRRAHMNDI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 2.31, HBA 7, HBD 1, PSA 90.99, QED 0.73
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6