lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCCC4)cc3)cc2)cc1
InChIKey: JPOBXTWUZNNLMP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 484.56, ALogP 7.36, HBA 4, HBD 1, PSA 33.73, QED 0.3
Compound (SMILES): C=CC[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: VYOYQKGWXDJQMQ-WBYPBBSPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 448.64, ALogP 4.25, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CCSC)C(=O)N[C@@H](CO)C(=O)O
InChIKey: DRYORFILCLWGDB-BPOQJKHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 45554 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1479.87
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2-c2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: FPYIFBBFMFXDEE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 476.84, ALogP 7.74, HBA 5, HBD 0, PSA 30.19, QED 0.27
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: CBMDGSCTUBJWIN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 539.58, ALogP 4.17, HBA 8, HBD 2, PSA 97.84, QED 0.51
Compound (SMILES): Cn1cncc1C1=CN(c2ncnc3[nH]cnc23)CCS1
InChIKey: IEDDDZFQZKDRBJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of PKG1 alpha (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.36, ALogP 1.64, HBA 7, HBD 1, PSA 75.52, QED 0.78
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(=O)N5CCC(CCO)CC5)CC4)cc1F)(C3)C2
InChIKey: ANIWEDCWYUSJIN-BKILFJMMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.79, ALogP 5.61, HBA 4, HBD 4, PSA 110.77, QED 0.33
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCC(C(=O)NC(CO)(CO)CO)CC4)cc1F)(C3)C2
InChIKey: DZJVBQRAKGSQFJ-RBZULBDTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 560.71, ALogP 2.74, HBA 6, HBD 6, PSA 134.16, QED 0.28
Compound (SMILES): CCOC(=O)COC(=O)Nc1ccccc1C(F)(F)F
InChIKey: PTFUMYRNLFWZBY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.23, ALogP 2.82, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(N4CCOCC4)cc3)nc3ccccc23)cc1
InChIKey: NYLVODBIQNLOCF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.54, ALogP 3.79, HBA 6, HBD 3, PSA 103.79, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: COOFUVUXKTVIPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 241.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3ccccc3S(N)(=O)=O)nc2-c2ccccc2)c1
InChIKey: PWFKWUVNXOXPQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 158.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2noc(CNC)n2)c1OC
InChIKey: RALRIKNFDJALGQ-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.46, ALogP 1.1, HBA 11, HBD 4, PSA 169.08, QED 0.37
Compound (SMILES): CCOc1cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)ccc1CNC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: SFOKJLXHNZMBBY-DNHBMKCVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 764.7, ALogP 6.65, HBA 10, HBD 1, PSA 122.5, QED 0.08
Compound (SMILES): C=C(C)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: VAHZMMIHCRVLNY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.91, ALogP 5.25, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): CC(=O)N1CCc2ccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cc21
InChIKey: HGMCNIGKEVZHFM-IUXPMGMMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 3.14, HBA 6, HBD 2, PSA 86.69, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: HRHFSSAZDBIMKE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7673.61 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.53, ALogP 2.14, HBA 8, HBD 5, PSA 137.5, QED 0.19
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: UAHXABWWDRJQRK-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 567.98, ALogP 5.17, HBA 9, HBD 1, PSA 108.86, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(OC)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: YVFKABBMIUCLQZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 17100.15 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.56, ALogP 2.15, HBA 9, HBD 5, PSA 146.73, QED 0.16
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(N(C)CCNCCCF)c2)N1CC1(F)COC1
InChIKey: ZGWKZKDOHHOCIU-NFQMXDRXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.62, ALogP 4.63, HBA 4, HBD 2, PSA 43.53, QED 0.41
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: SEAICZQJRUOLCE-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.52, ALogP 4.88, HBA 6, HBD 1, PSA 71.46, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NS(=O)(=O)N(C)C
InChIKey: KMANFJBEIMVPBB-QZWWFDLISA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.63, ALogP -0.83, HBA 7, HBD 4, PSA 162.14, QED 0.3
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3sccc3c2=O)cc1
InChIKey: AWRZERPYSMCDSD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.4, ALogP 1.74, HBA 7, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: ZOXZXPPULYTPJD-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 362.25 nM (pChEMBL 6.440000057220459)
Descriptors: MW 507.56, ALogP 3.36, HBA 8, HBD 4, PSA 129.29, QED 0.47
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: YURJZODGZORJTC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.44, ALogP 4.05, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): CCC[C@@H](C)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: HHUWJNCRQMQYHO-MRXNPFEDSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 453.59, ALogP 3.33, HBA 9, HBD 3, PSA 112.14, QED 0.43
Compound (SMILES): CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2)c1=O)Cc1ccccc1.[Br-].[Br-]
InChIKey: JHXVYPGLBMQPIV-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 590.9, ALogP 6.77, HBA 4, HBD 0, PSA 44, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: PUBRPXUPIQJZBT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.48, HBA 5, HBD 0, PSA 37.83, QED 0.79
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-ZBFHGGJFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3c(F)c(F)ccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: IOGSYIHQPWVGBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 136.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 544.39, ALogP 5.36, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: VPSYCQPUUYBBBQ-MEQIQYKBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 614.75, ALogP 5.62, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): Cc1ccn(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)n1
InChIKey: HFVREYWKWROYTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 363.38, ALogP 1.48, HBA 6, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XXGMOMHNKQPBKI-ZIQFBCGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 383.4, ALogP -3.09, HBA 9, HBD 5, PSA 184.45, QED 0.36
Compound (SMILES): CSc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-TZIWHRDSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): CC(=O)N(CC#Cc1cc(C(N)=O)ccc1Cl)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: INAXOPGJZCFUMW-OTNPHJDUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 769-P cells assessed as reduction in MNA level measured after 48 hrs by MRM analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC(=O)N(CC#Cc1cc(Cl)cc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ONBZNUXGFPJYOV-OTNPHJDUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1.[I-]
InChIKey: LKULJVNLXLAEPH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.48, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): Cc1c(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIKey: NOHOEIOJJNTGGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated with compound for 1 hr followed by stimulation with CD3/CD28-dynabead by ELISA assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.42, ALogP 3.48, HBA 6, HBD 3, PSA 102.16, QED 0.59
Compound (SMILES): O[C@@H]1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: DNGCXDZRLTYMQV-QGZVFWFLSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 498.43, ALogP 5.36, HBA 7, HBD 3, PSA 86.2, QED 0.41
Compound (SMILES): CCCCCCN1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: WKBXIYAXJMSGNI-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 660.93, ALogP 6.56, HBA 8, HBD 2, PSA 99.69, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)cc1
InChIKey: AVVYBGKZHMLYNV-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.43, ALogP 1.13, HBA 5, HBD 3, PSA 117.42, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccccc1
InChIKey: RVBBVRLDPXGDOT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.59, ALogP 2.37, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NC[C@H](O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-HSZRJFAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)c(Cl)c1Cl.Cl
InChIKey: DOGYHUPOPCRWLK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as ATP hydrolysis measured for 30 mins by absorbance based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.35, ALogP 4.15, HBA 4, HBD 4, PSA 109.24, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LCDREZXMADNRNV-MXTJBBKQSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 5127.95
Compound (SMILES): N#Cc1cccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)c1
InChIKey: HHWHTQLLCMSDMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.6, ALogP 4.75, HBA 7, HBD 1, PSA 91.39, QED 0.27
Compound (SMILES): COc1cnc(Nc2ccc(CS(C)(=O)=O)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: ZUKXESAZGMJHLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.49, ALogP 3.12, HBA 8, HBD 3, PSA 121.89, QED 0.51
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)N(Cc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: STXJJMPGLSNOMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 30 mins by fluorimetric analysis
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 487.97, ALogP 6.32, HBA 6, HBD 0, PSA 76.34, QED 0.17
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: XHKLRVAMXWYKMX-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3cccc(F)c3)cc1)CC2.[Br-]
InChIKey: MWHQJRHXUBAUSE-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](COP(=O)(O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: AYCJYBYINXZVEF-IQZNFALRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1457.1
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1
InChIKey: QDCGPTIGXHUUSS-IRXDYDNUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 356.37, ALogP 3.64, HBA 3, HBD 1, PSA 59.47, QED 0.78
Compound (SMILES): C=C(C)C(=O)N1CCC(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)cc3)CC2)CC1
InChIKey: HGPULJGLOILVHQ-SICKRWCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 617.84, ALogP 5.44, HBA 4, HBD 2, PSA 102.06, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
InChIKey: FKULEFQVZKNARA-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 15570 nM (pChEMBL 4.809999942779541)
Descriptors: MW 578.88, ALogP 7.61, HBA 4, HBD 0, PSA 63.68, QED 0.2
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(\N)NC(C)=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UUGDKWAHDFWNDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 518.04, ALogP 2.54, HBA 4, HBD 2, PSA 132.82, QED 0.45
Compound (SMILES): O=C(CC(=O)c1cccc(N2CCOCC2)c1)c1ccncc1
InChIKey: XWEDKEPGOROEEE-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02809
Assay: Inhibition of human recombinant LH1 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.35, ALogP 2.37, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): Cc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: GREZWSUITANWEN-XNTDXEJSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3C)nc12
InChIKey: FDWVUFBIHGGQCA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 575.52, ALogP 6.8, HBA 8, HBD 1, PSA 91.93, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)Nc1nccs1
InChIKey: SISRKLKJLDGDNF-HNNXBMFYSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.45, ALogP 3.03, HBA 5, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1cccc(Cl)c1
InChIKey: XAQPOFQUOHKYOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.91, ALogP 3.79, HBA 6, HBD 2, PSA 79.27, QED 0.51
Compound (SMILES): CCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FGXOOSXRVJDRCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4084 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2coc3cc(O)ccc23)cc1
InChIKey: NJGODGYTGRRUOZ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase by RT-PCR analysis
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 566.68, ALogP 4.2, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): CCCCc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
InChIKey: IBMWMXLKRQTPOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin) assessed as dissociation constant by site-directed competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 330.86, ALogP 5.17, HBA 2, HBD 2, PSA 58.88, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(Nc2ncccc2S(C)(=O)=O)c(-c2ccccn2)cn1
InChIKey: BIZDCGARTHGZND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH2 (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.43, ALogP 2.64, HBA 7, HBD 2, PSA 113.94, QED 0.7
Compound (SMILES): CC(C)Cc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: RRIBIGSWGSNUBS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.43, ALogP 2.67, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIKey: MLBFCSJJRVBMRM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.41, ALogP 5.43, HBA 6, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): Cn1ncc2c(NCC3CCC3(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ZBSASHGOBKSGMS-WUJWULDRSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.44, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): N#Cc1ccc(C2=CCOCC2)cc1OC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: ADEQJVSYVPVBSP-LJWNLINESA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 479.53, ALogP 5.17, HBA 5, HBD 1, PSA 96.62, QED 0.39
Compound (SMILES): O=c1onc(CN2CCOc3ccccc32)n1CC1CCC(F)(F)CC1
InChIKey: CIXYYMZCRKGZAU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 365.38, ALogP 3.06, HBA 6, HBD 0, PSA 60.5, QED 0.83
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(C(=O)C(F)(F)F)cc2)CCCCC1
InChIKey: KBEWWRZSPXHLHF-YLJYHZDGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 531.51, ALogP 4.48, HBA 5, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): COc1cccc(CNCCCCc2ccccc2)c1OCc1ccccc1
InChIKey: QSOGCYXOBFCDPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.51, ALogP 5.39, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): FC(F)(F)c1nnc(-c2cnc(NCc3ccccc3)nc2)o1
InChIKey: TVEPSARMPXXYBP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 321.26, ALogP 3.16, HBA 6, HBD 1, PSA 76.73, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: BYUXJHZOSYXPSS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 397.52, ALogP 5.27, HBA 4, HBD 0, PSA 49.15, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIKey: BSKOFRYMWZXGSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 5.51, HBA 4, HBD 4, PSA 109.24, QED 0.22
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@@H](F)[C@@H]2O)CC1
InChIKey: OSSFWABRNBSETR-NWZZKEMCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 0.22, HBA 10, HBD 3, PSA 136.35, QED 0.51
Compound (SMILES): CCNc1nc(N)nc2nc(-c3cc[nH]n3)ccc12
InChIKey: VAOGDJOWXAZKRL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 255.28, ALogP 1.43, HBA 6, HBD 3, PSA 105.4, QED 0.65
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: HNEHMLOMNXWVTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.35, ALogP 5.43, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): CNC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: HYNDDXACQHHUHD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.6, ALogP 3.66, HBA 7, HBD 1, PSA 63.8, QED 0.68
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C)C3)n1
InChIKey: IMWUMOJWRGHUJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to yeast GAL4 DNA-binding domain fused human RORgammaT measured after 24 hrs by cellular luciferase based assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 515.08, ALogP 3.21, HBA 8, HBD 2, PSA 118.12, QED 0.46
Compound (SMILES): CC(C)Oc1cccc(Sc2c[nH]c3c(=O)[nH]cnc23)c1/C=C/P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: OPZJOTUKQWPFHU-KMXZHCNGSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.39, ALogP 3.34, HBA 5, HBD 4, PSA 128.3, QED 0.46
Compound (SMILES): CCCCC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MPCORDKSVZEGTI-LPHRJVMESA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 524.02, ALogP 2.54, HBA 7, HBD 3, PSA 134.57, QED 0.31
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(O)ccc3cc1-2
InChIKey: XXLNLCVMHJBPLJ-UHFFFAOYSA-O
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c3nc4c(C)cccn4c23)cc1
InChIKey: SHYBLENAZAECNS-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of recombinant Top1 in Leishmania donovani Ag83 whole cell extract assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.4, ALogP 5.32, HBA 3, HBD 0, PSA 30.19, QED 0.42
Compound (SMILES): CCn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: UFTYWKWVEGOAEF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 391.4, ALogP 3.51, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)c1ccc2ccccc2c1
InChIKey: RCZZRDPIQKWZQZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.62, ALogP 3.89, HBA 8, HBD 3, PSA 146.16, QED 0.22
Compound (SMILES): c1cc(-c2cccc3cccnc23)cc(-c2ccnc3nc[nH]c23)c1
InChIKey: JNRPMXJZTIEFRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.37, ALogP 4.84, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=C(NCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: OQAIFEYGULWZQU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 531.35, ALogP 3.49, HBA 9, HBD 4, PSA 141.97, QED 0.08
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(N3CCSCC3)cc2)c1O
InChIKey: UFPBDORXJSNXEE-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation assessed as disaggregation
Measurement: IC50 = 28470 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.39, ALogP 3.07, HBA 5, HBD 1, PSA 53.68, QED 0.94
Compound (SMILES): CCCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: VDWOFKQFWQFVOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 511.63, ALogP 5.08, HBA 5, HBD 3, PSA 104.68, QED 0.28