lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: CLKZDZYGBHNPSM-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.47, ALogP 2.56, HBA 7, HBD 2, PSA 78.86, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2s1
InChIKey: HMMYZNCMTUOAMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.33, HBA 4, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2c2c1OCCO2
InChIKey: NCLNWRLLRGLRTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Test of Small Molecule Compounds for Inhibiting the Activity of C-RAF and B-RAF Kinases: 1. Preparation of test compounds: according to the molecular weight of the compounds, an appropriate volume of DMSO was directly added to dissolve the test compounds. For storing the compound, the concentration of DMSO is 100%, and the final concentration of DMSO in the experimental system is 1%. The compounds were 3-fold serially diluted with DMSO to obtain a total of 8 dilutions, with a maximum concentration of 1000 nM and a minimum concentration of 0.46 nM.2. Preparation of the sorafenib positive control: sorafenib, a selective inhibitor of BRAF and RAF1, was used as the positive control of this experiment, and the dilution method thereof was the same as that of the above test compounds.3. Test Conditions:Enzyme: B-RAF: 0.1 ng/l (the final concentration in the reaction system); C-RAF: 0.1 ng/μl (the final concentration in the reaction system)Substrate and ATP: inactive MEKI: 2 ng/μl (the final concentration in the reaction system); ATP: 35 μM (the final concentration in the reaction system)HPE: the reaction without enzyme (1% DMSO)ZPE: the reaction with enzyme but without compound (1% DMSO)4. Test procedure:a) 1 ul of 10-fold diluted compound or 10% DMSO was added to a 384-well assay plate,b) 4 ul enzyme solution or assay buffer was added to the wells of the assay plate,c) the plate was centrifuged at 1000 rpm for 1 minute to homogeneous,d) 5 ul of ATP-substrate mixture was added to the wells of the assay plate,e) the plate was shaked for mixing for 2 minutes,f) the plate was incubated at 30° C. for 1 hour,g) 10 ul of ADP-Glo reagent was added to the wells of the assay plate, and the plate was incubated for 40 minutes at 27° C.,h) 20 ul of kinase assay solution was added to the wells of the plate, and the plate was incubated for 30 minutes at 27° C.,i) the chemiluminescent signal was read with Envision.5. Analysis of the results: calculation of the compound inhibition rate:Inhibition rate (%)=(control measurement without compound−sample measurement)/(control measurement without compound−control measurement without enzyme)*100%The IC50 values of the positive control compound and the test compounds were calculated using the Prism software according to the variable slope of the curve.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 574.49, ALogP 6.02, HBA 8, HBD 2, PSA 113.06, QED 0.19
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)c2ccccn2)c2cn[nH]c2c1
InChIKey: JQMWMVMZFDEDHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 412.45, ALogP 3.83, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: PRXYUEILDUCTTM-QRQLOZEOSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate assessed as apparent first-order rate constant measured at pre-steady state by measuring Koff/Kon ratio by spectrophotometry
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 440.48, ALogP 2.6, HBA 4, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)cs1
InChIKey: LYMQFBYHEPPDPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(Cl)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: HRDHNBASQAPPRC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase C316Y mutant transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.81
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: FKKDALJRRYJPCE-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): CC(NC(N)=O)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: LFGMRAFNOXGCKM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human His-tagged ACC2 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.49, ALogP 5.2, HBA 6, HBD 2, PSA 112.5, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1
InChIKey: XXZVBBLROONNEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-A Enzyme: Promega, Cat No. V1452.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: YENNSFZGAPUOQB-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 503.58, ALogP 5.81, HBA 3, HBD 1, PSA 31.5, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: GAQFCZKQAZVCPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 424.46, ALogP 5.43, HBA 6, HBD 2, PSA 99.36, QED 0.38
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]-HT from human recombinant 5-HT1E receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): COc1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)ncn1
InChIKey: ZCKDKPTYMNQCOH-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by high-throughput electrophysiology assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.46, ALogP 3.5, HBA 6, HBD 2, PSA 109.86, QED 0.61
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: MVOGBVAVCQDEHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length N-terminal DYKDDDDK-tagged PI3Kgamma (1 to 1102 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.55, ALogP 4.76, HBA 7, HBD 1, PSA 107.06, QED 0.36
Compound (SMILES): C#CCN(C)c1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C#N
InChIKey: WCDDKWWOUYHUDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using Tyramine hydrochloride as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by fluorometric method
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.6, ALogP 4.39, HBA 6, HBD 1, PSA 78.98, QED 0.44
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NZAOMPSPVCHNNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 518.51, ALogP 6.04, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: KGOSLUXYVSHBJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 15 mins using phenacetin substrate in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 479.91, ALogP 5.91, HBA 6, HBD 1, PSA 60.17, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIKey: VMBCQEIVRAHIBZ-NBVRZTHBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.37, ALogP 1.35, HBA 5, HBD 3, PSA 121.85, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZVQGPJWVMFDWFO-VMXHOPILSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 626.76, ALogP -3.48, HBA 9, HBD 12, PSA 320.75, QED 0.04
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCOC(=O)c3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ITYIYYYTXIHNNB-XNFLFYSQSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 766.8, ALogP 3.9, HBA 12, HBD 5, PSA 240.11, QED 0.02
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C)cc2)n[nH]1
InChIKey: ICJANEWBKSXXPZ-RTBURBONSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by high-throughput electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.63
Compound (SMILES): O=C1C(COCc2ccccc2)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: OCSZOZIYXZJENV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channel current at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.61, ALogP 4.71, HBA 4, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C(F)F)c4)c3)sc2n1
InChIKey: RDXKTLVKJWYJAB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 511.6, ALogP 3.83, HBA 8, HBD 3, PSA 101.1, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: JUKBZKJGMNYPEP-ISKFKSNPSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 527.62, ALogP 4.08, HBA 6, HBD 4, PSA 145.27, QED 0.08
Compound (SMILES): COc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: MURRZIYBHPBMJM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.35, ALogP 2.15, HBA 4, HBD 0, PSA 24.83, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: WDJJHCAFCXYZLZ-GUUNATGRSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 854.03, ALogP -2.01, HBA 11, HBD 12, PSA 331.74, QED 0.03
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)sc1Cl
InChIKey: TXOONESNPOIHIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.84, ALogP 3.81, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)OC1=O
InChIKey: RSMQIIFSOGKAHA-UATSGGGNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): COc1ccc(-c2cccc(Oc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: SOPLELRTPHLIQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1
InChIKey: QYTIKFWKCOVLGN-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.47, ALogP 4.54, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): C#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIKey: IWMDEBPIZOQGLH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MGLL derived from mouse brain homogenates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.42, ALogP 4.02, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCCCC2)c2cn[nH]c2c1
InChIKey: CDWPEMMGCKFZHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.55, ALogP 3.86, HBA 5, HBD 3, PSA 98.32, QED 0.51
Compound (SMILES): Nc1nc(-c2cccc(O)c2)nc2sc(-c3ccco3)nc12
InChIKey: IFAWCWLECSSPBT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.34, ALogP 3.3, HBA 7, HBD 2, PSA 98.06, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GYDIODUAPVHOIG-SCPKYTMYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 678.84, ALogP 2.2, HBA 8, HBD 8, PSA 246.11, QED 0.04
Compound (SMILES): OCC1CCN(Cc2ccccc2)CC1
InChIKey: FLQPYEOKVZYXRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.3, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(F)(F)F
InChIKey: IUYZELZEGPEIBP-PWWNWTBMSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 3771.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: NIWXXUCAQCWSOE-JDAAGFJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.59, ALogP 4.89, HBA 5, HBD 4, PSA 100.52, QED 0.32
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OCCO)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: QOXSIKXSBXZICW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 568.66, ALogP 1.37, HBA 9, HBD 3, PSA 153.62, QED 0.26
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1cccc2ccccc12
InChIKey: YBIPXVFFPUAPRP-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 303.32, ALogP 3.63, HBA 4, HBD 0, PSA 52.21, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2ccccc2)C1
InChIKey: QRAZJRNLKMFUIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using A5'-end 32P-labeled 24-mer primer/a48-mer template preincubated for 5 mins followed by 1 uM nucleotides addition measured after 10 mins by gel-based primer extension assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.5, ALogP 5.78, HBA 4, HBD 0, PSA 58.68, QED 0.43
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1
InChIKey: AUXJOVLMVFCZLM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 499.62, ALogP 3.49, HBA 9, HBD 2, PSA 91.45, QED 0.38
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1cccc(Cl)c1
InChIKey: BXUAUPLCCNHISG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CP(=O)(O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: MMYXHKZVQQSDKJ-FGZHOGPDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.58, ALogP 3.65, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): CCOc1ccc2[nH]cc(-c3cncn3CC)c2c1
InChIKey: LRZAYVWLVZCLMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 255.32, ALogP 3.45, HBA 3, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): CCn1nnc(O)c1CC(N)C(=O)O
InChIKey: ROBLGUMDXHEHOO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 200.2, ALogP -1.04, HBA 6, HBD 3, PSA 114.26, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: HGZOUPKZPOAOOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.35, ALogP 1.96, HBA 9, HBD 3, PSA 147.69, QED 0.51
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)F)c1
InChIKey: GNYJRGBEUYVCKY-AREMUKBSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Mcl-1 (E171 ti G327) expressed in Escherichia coli using biotin-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): Cc1cc2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O
InChIKey: IUWHHNQVLYBBQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.48, ALogP 3.88, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): C[C@H](Nc1c(-c2nc3c(F)cc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIKey: GLZXNTQZIPGNHO-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) expressed in mouse NIH/3T3 cells overexpressing FGFR3-V555M mutant TACC3 assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo assay
Measurement: IC50 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.52, ALogP 2.74, HBA 9, HBD 3, PSA 129.64, QED 0.34
Compound (SMILES): O=Cc1cc([N+](=O)[O-])ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: QXRNLSLFSCOKHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 3.15, HBA 10, HBD 0, PSA 139.59, QED 0.12
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(F)c2)C1C1CCCCC1
InChIKey: JYUGBFRZTOEVBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.39, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): Cc1csc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: GFVHWHJSAPNZOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: LSVDQIASEPSKLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 403.42, ALogP 1.15, HBA 8, HBD 4, PSA 167.25, QED 0.5
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(C5CCCC5)CC4)cn3)nccc12
InChIKey: XYBBSEAKIBCXQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.45, ALogP 2.63, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O
InChIKey: MWUSNBQNIIMQRN-MOSHPQCFSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 495.5, ALogP 2.35, HBA 6, HBD 4, PSA 170.26, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccco3)nc12)c1ccco1
InChIKey: LGVBCTVYQGGJCF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.41, ALogP 4.86, HBA 7, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCCCC(=O)NO)C3
InChIKey: KBSPCDWRNOULDL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 2.68, HBA 8, HBD 3, PSA 124.35, QED 0.3
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)c(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: AHGJYHAYXWNJDJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.05, ALogP 2.66, HBA 8, HBD 2, PSA 133.39, QED 0.36
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1
InChIKey: ZDLCAMFQMDNCSU-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant C-terminal 10His-tagged human KLK7 (Glu23 to His252 residues) expressed in mouse NS0 cells using 5-FAM-E-A-L-Y-L-V-S-G-C as substrate after 40 mins by fluorescence intensity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.47, ALogP 3.95, HBA 5, HBD 4, PSA 112.7, QED 0.27
Compound (SMILES): Clc1cccc(CNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)c1
InChIKey: YLUPQKCHATVQQM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat PC12 cells by radioligand binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.29, ALogP 4.73, HBA 5, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4n3C)CC2)cc1
InChIKey: LOOPVARSTUYIDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.49, ALogP 3.02, HBA 5, HBD 0, PSA 46.94, QED 0.65
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: NKHDYQAFAVALTJ-IFMALSPDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.56, ALogP 3.38, HBA 6, HBD 5, PSA 156.27, QED 0.09
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIKey: AFRSOMGMYAVULT-HXUWFJFHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.49, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.16
Compound (SMILES): C=CCOCC(S)C[SeH]
InChIKey: UVGJRERCPPQFPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 211.19
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1cccc(Br)c1)=N/OC1CCCCO1
InChIKey: YJHNCWRDYVBWMR-XSFVSMFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.34, ALogP 1.3, HBA 6, HBD 2, PSA 120.08, QED 0.46
Compound (SMILES): COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OC
InChIKey: FPHWMOHUYYVZQR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.32, ALogP 3.11, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: UTJNTRFFXLUTGA-KLSPPNSWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 44 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.8, ALogP 6.33, HBA 8, HBD 3, PSA 138.57, QED 0.25
Compound (SMILES): Nc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2s1
InChIKey: HMMYZNCMTUOAMP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.42, ALogP 3.33, HBA 4, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: PRXYUEILDUCTTM-QRQLOZEOSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 440.48, ALogP 2.6, HBA 4, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(Cl)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: HRDHNBASQAPPRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured by LC-MS/MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 556.81
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: FKKDALJRRYJPCE-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta N836D mutant (unknown origin) expressed in Sf21 cells co-expressing p85 by kinase-glo luminescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): CC(NC(N)=O)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: LFGMRAFNOXGCKM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction in [14C]acetate uptake preincubated for 60 mins followed by [14C]acetate addition and measured after 2 hrs by top count scintillation counting method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.49, ALogP 5.2, HBA 6, HBD 2, PSA 112.5, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1
InChIKey: XXZVBBLROONNEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-B Enzyme: Sigma, Cat No. M7441.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human recombinant 5-HT2A receptor transiently expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: MVOGBVAVCQDEHO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kbeta (1 to 1070 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 94.54 nM (pChEMBL 7.019999980926514)
Descriptors: MW 535.55, ALogP 4.76, HBA 7, HBD 1, PSA 107.06, QED 0.36
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NZAOMPSPVCHNNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7B receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.51, ALogP 6.04, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: KGOSLUXYVSHBJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 15 mins using diclofenac substrate in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.91, ALogP 5.91, HBA 6, HBD 1, PSA 60.17, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: MURRZIYBHPBMJM-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.35, ALogP 2.15, HBA 4, HBD 0, PSA 24.83, QED 0.71
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)OC1=O
InChIKey: RSMQIIFSOGKAHA-UATSGGGNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 240 mins by fluorescence based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42