lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: BQHGWSAVMQWHGI-RDAIJIBISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant full length WDR5 (unknown origin) expressed in Escherichia coli BL21 DE3 Rosetta 2 cells assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1105.16
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSSCCN1C(=O)c2ccccc2C1=O
InChIKey: OOVODYBFEYYJCA-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 2.96, HBA 6, HBD 0, PSA 74.76, QED 0.4
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@H]1c1ccccc1Cl
InChIKey: FIFDRKQUUFSAMQ-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cncc(C(N)=O)c2)cc1F
InChIKey: TZXNUMVMAQVSHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 241.22, ALogP 1.86, HBA 3, HBD 1, PSA 79.77, QED 0.87
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c3c2CCCC3)c1
InChIKey: YYUZFHRZENFVJH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.79, ALogP 3.47, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): N#Cc1cn(C2CCCC2)c2ccc(NC(=O)c3ccc4[nH]cnc4c3)cc12
InChIKey: CVWANEQMPMESDC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase using xanthine as substrate by measuring uric acid formation by spectrophotometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.43, ALogP 4.76, HBA 4, HBD 2, PSA 86.5, QED 0.55
Compound (SMILES): O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: YXCQDXVICCQMBX-FKQYMORYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.3, ALogP 2.88, HBA 7, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): Cc1ccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)cc1
InChIKey: IVXVCHCRQXBOLI-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 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 483.61, ALogP 5.19, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cnccn2)CC1)c1c(F)cccc1Cl
InChIKey: BGMBAFMPQVRAAD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 511.96, ALogP 4.68, HBA 7, HBD 1, PSA 80.24, QED 0.47
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C#N)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: XORPGTGNAJHWCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 642.62, ALogP 7.36, HBA 10, HBD 1, PSA 124.7, QED 0.13
Compound (SMILES): Cc1onc(-c2ccccc2)c1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(O)c3)nc21
InChIKey: UHWPXRNATCFTRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.41, ALogP 2.54, HBA 8, HBD 3, PSA 152.92, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: WWNLYYZOJNSXCF-IXLFXIALSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 417.53, ALogP 5.92, HBA 2, HBD 2, PSA 46.06, QED 0.54
Compound (SMILES): C/C(=C\c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(=O)O
InChIKey: ZTCNAHWAROWFGE-YRNVUSSQSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at full length human RXR beta expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.33, ALogP 6.53, HBA 3, HBD 1, PSA 63.33, QED 0.37
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: ZDBWTTGMXYFEDV-UHFFFAOYSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.56, ALogP 5.13, HBA 6, HBD 1, PSA 71.46, QED 0.42
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: CWYHJZRRFCEXTD-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 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 377.37, ALogP 3.03, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccco2)cc1
InChIKey: ZWCXZXWVDDQGAT-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 1.86, HBA 5, HBD 3, PSA 117.51, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NCC(F)F)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZCOJGQZPBAKOGD-RQXXJAGISA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 515.48, ALogP 0.74, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCc6ccc(C(=O)NO)cc6)cc5)nn4)c3)s2)n1
InChIKey: UBMHPTAZKYQZMF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 983.14, ALogP 5.19, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: HJMCKQIXYCUICJ-BLKJFUMZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CN(C)c1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: VRZCUUSHIMNPHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.59, ALogP 3.85, HBA 9, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1
InChIKey: IPDMIUDPUBUHSU-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.25, ALogP 4.01, HBA 3, HBD 3, PSA 100.87, QED 0.54
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: DIPDVMHTIJJOID-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.64, ALogP 4.14, HBA 7, HBD 0, PSA 55.01, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cc(NC(=O)CN6CCN(C)CC6)ccc5C)c4C)nc23)C1
InChIKey: RPQRWSGQGCFXBM-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 712.72, ALogP 4.13, HBA 9, HBD 3, PSA 131.49, QED 0.24
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)c(F)c3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AGGRHXQIVKHXTF-KRWDZBQOSA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 395.42, ALogP 3.5, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCC[C@]1(O)C(F)(F)F)c1ccc(F)cc1
InChIKey: PDLRKEDIAZMXFA-DGCLKSJQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.27, ALogP 2.79, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: QAYICBITFLKQJD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 4.02, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CC(C)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: TUBXJQSNTKADJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 424.5, ALogP 4.65, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): Cc1cc(OCCNCCCF)cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1
InChIKey: HUUWWYUNNNZAAI-IQGLISFBSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c2ccc(Cl)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OIYSSIJKGXDGIE-DCEDVJGZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 630.16, ALogP 6.28, HBA 8, HBD 1, PSA 111.6, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)C(Nc1c(C)cccc1C)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: GOMKMYSERUHMOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 3016 nM (pChEMBL 5.519999980926514)
Descriptors: MW 645.67, ALogP 8.11, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): Cl.O=S1(=O)C=C(C2CC2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: XLZJGOZHZJNQGS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant human RIPK3 using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by ADP-Glo Kinase Assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 5.13, HBA 6, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: LBCYMHNPXMFJGL-NRFANRHFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 478.36
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C(C)C)C5)cc3OC)c12
InChIKey: HUUVHALKIFCMAJ-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 536.73, ALogP 4.19, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): O=c1nc(NC2CC2)n2ccc(C(F)(F)F)cc2c1-c1cccnc1F
InChIKey: DVPGIHIDSHTDTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using Midazolam as substrate incubated for 5 mins with compound followed by substrate and NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.3, ALogP 3.49, HBA 5, HBD 1, PSA 59.29, QED 0.57
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCCC3NCCC1CCCNC1
InChIKey: DQIJLSJIPIIUQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by 1H- NMR analysis
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 315.44, ALogP 3.66, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)C3CCCO3)cc2)cc1
InChIKey: WIDVUXLEGJUVON-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 445.52, ALogP 3.9, HBA 5, HBD 3, PSA 102.68, QED 0.46
Compound (SMILES): Cn1ncc2c(Nc3cccc(Oc4ccccc4)c3)nc(NCCN)nc21
InChIKey: FWPMNRPOOBJBDB-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.44, ALogP 3.27, HBA 8, HBD 3, PSA 102.91, QED 0.46
Compound (SMILES): Cl.Cl.Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3)cc2)cc1
InChIKey: UFARUDAPUKLDQM-ASMAMLKCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.54, ALogP 3.47, HBA 5, HBD 4, PSA 105.48, QED 0.4
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: AUWBKRNKWPJDOB-NZQKXSOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 429.95, ALogP 3.57, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: JBJLWNREUTVKJU-QGZVFWFLSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 2.404 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.41, ALogP 3.42, HBA 6, HBD 1, PSA 111.55, QED 0.6
Compound (SMILES): Cc1c(OC(=O)c2ccc(NC(=N)N)cc2)cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIKey: VMJKXRJUFVPFFE-UQKRIMTDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.4, ALogP 1.18, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): Clc1cccc(N2CCN(CCCCNCCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: GMCJUANYGWCBDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 491.51, ALogP 5.02, HBA 5, HBD 1, PSA 40.63, QED 0.47
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccccn5)ccc4OC)cc32)c1
InChIKey: MNIHPUJALPLIKH-NBVRZTHBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCC3)cc2)[C@H]1NC(C)=O
InChIKey: ACNPQTUUNBSWHB-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 428.57, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2cccnc2)CC1
InChIKey: VRIDBFYGFITWTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 499.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(I)cc5)C4)ncnc3n2)cc1
InChIKey: SBTXPPRAOJSXSO-UHFFFAOYSA-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 = 992 nM (pChEMBL 6)
Descriptors: MW 552.42, ALogP 4.26, HBA 6, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): COc1cccc(-c2ccc(Nc3nc(NCCN)nc4c3cnn4C)cc2)c1
InChIKey: WUXQTWIBBQKOJN-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 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 389.46, ALogP 3.15, HBA 8, HBD 3, PSA 102.91, QED 0.45
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: WSTLIYMZLRFRFK-ONEGZZNKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Mixed type inhibition of DPP4 (unknown origin) using varying concentrations of GP-BAN as substrate assessed as inhibition constant
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.73, ALogP 3.56, HBA 6, HBD 2, PSA 109.9, QED 0.37
Compound (SMILES): CCN(CC)C(=S)SSCCCCCC(=O)Nc1ccccc1
InChIKey: JGDVZNURLHGURN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.61, ALogP 5.19, HBA 4, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CO/C(C)=C/C(=O)N(C)C/C=C/CC/C=C\C=C/C[C@@H](C)c1nc(C[C@@H](C)[C@H]2OC(=O)c3c(ccc(C)c3O)[C@@H]2O)co1
InChIKey: YIAOKSMOIJEDIZ-JUFKZSEZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 592.73, ALogP 6.09, HBA 8, HBD 2, PSA 122.33, QED 0.07
Compound (SMILES): CS(=O)(=O)N1CCC(n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: RHHXHDXJIAYXOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.46, ALogP 0.19, HBA 8, HBD 3, PSA 164.27, QED 0.53
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B(O)O)cc1
InChIKey: UTXFYQOYXIBPAU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 335.17
Compound (SMILES): Fc1ccc2c(c1)C=CC1(CCNCC1)O2
InChIKey: HMKDVVZSFVVZCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 219.26, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1ccccc1
InChIKey: FCKWPUFNPAWKRB-VXLYETTFSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 319.39, ALogP 3.6, HBA 5, HBD 2, PSA 58.86, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: VSVJBCKLXDHEJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 530.63, ALogP 5.38, HBA 7, HBD 3, PSA 117.54, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: TWNBFLYFNRTBNB-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 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): CCC1(CC)CC(OCCCNCc2cccc(Cl)c2Cl)(c2ccccn2)CCO1
InChIKey: JFCMJHZNAYJRLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 451.44, ALogP 6.15, HBA 4, HBD 1, PSA 43.38, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)c1cn(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: IXCZDEPCSYQGEL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 4.26, HBA 6, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CC(C)N(C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12)C(C)C
InChIKey: OKXFQHMUKASRBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 4629 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.63, ALogP 6.58, HBA 3, HBD 1, PSA 48.57, QED 0.48
Compound (SMILES): [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2nnc(COc3cc(F)c(C#CCOC(=O)NC4CCN(C)CC4)cc3F)n2-c2cccnc2)C1([2H])[2H]
InChIKey: HVOGNLQAUBMVLW-OAGNVVAASA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 582.68, ALogP 4.73, HBA 9, HBD 1, PSA 94.4, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: SHDJQHSRHVCNIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 620.55, ALogP 4.1, HBA 6, HBD 3, PSA 152.66, QED 0.35
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(F)cc1F
InChIKey: IMGSUJKONOAIAC-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 568.59, ALogP 2.84, HBA 9, HBD 4, PSA 158.19, QED 0.19
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ncccn2)c(=O)[nH]c1=O
InChIKey: VAGXVEYCTABTOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 294.31, ALogP 1.6, HBA 5, HBD 1, PSA 80.64, QED 0.8
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: BCWWZZGWWRAFTN-MBXISCNBSA-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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1445.22
Compound (SMILES): O=C1/C(=C/c2ccccc2)Oc2cc(OCCCCCCO)ccc21
InChIKey: ZQZXKRVATVDJCN-ZHZULCJRSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Binding affinity to pancreatic lipase (unknown origin) assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 6182 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.4, ALogP 4.23, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN[C@H](CO)Cc2ccccc2)cc1
InChIKey: ANDQZKPHLWYWLP-QHCPKHFHSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.68, ALogP 5.31, HBA 7, HBD 3, PSA 88.99, QED 0.23
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: ZBJILMPGEWOIDA-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 = 7244 nM (pChEMBL 5.139999866485596)
Descriptors: MW 575.51, ALogP 5.81, HBA 4, HBD 2, PSA 81.33, QED 0.29
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
InChIKey: FFLZJHQACIRPJU-MBXISCNBSA-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 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1445.13
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(C(=O)NC3CCC(=O)NC3=O)c2)cc1Cl
InChIKey: URCPONFUJISESJ-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.88, ALogP 2.51, HBA 4, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)C1CCCC1
InChIKey: DHNRALKCONYDTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.48, ALogP 4.15, HBA 6, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)nnn1Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: ZMBFFBOMUBIJGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 661.61, ALogP 5.2, HBA 8, HBD 1, PSA 105.48, QED 0.25
Compound (SMILES): Cc1cc(F)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: PKNLXDCEFOGZKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.36, ALogP 2.75, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC34CC4)ncnc12
InChIKey: YMVWWSQQOYBNMU-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 526.52, ALogP 4.65, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CC(=O)N(CC#Cc1ccc(C)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWRSRJPJBPOMTP-CIQXWFTPSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 495.97, ALogP 1.68, HBA 7, HBD 3, PSA 134.57, QED 0.36
Compound (SMILES): COc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3ccc4occ(C)c4c3)c(=O)c2cc1OC
InChIKey: AWXHTAXRRSVLCU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 0, PSA 73.91, QED 0.44
Compound (SMILES): Cc1ccc(C)c([Se]C(C)(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: QUWYIGWBADKYRQ-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 = 3671 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.44
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2ccno2)cc1
InChIKey: LHZMPABSEBYCOC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.47, ALogP 5.98, HBA 5, HBD 2, PSA 97.22, QED 0.29
Compound (SMILES): COc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: VWNWDOSJLNDZOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.55, ALogP 3.79, HBA 9, HBD 2, PSA 115.33, QED 0.43
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: SAVWNZLUJTUPPS-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 570.12, ALogP 4.99, HBA 7, HBD 6, PSA 140.3, QED 0.12
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(O)cc2)cc1.[I-]
InChIKey: RNMVLBRYQCZEKP-USRGLUTNSA-N
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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)cnc2-c2ccc(OC)cc2)cc1
InChIKey: OELIVNXEBZGJGO-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 = 18.42 nM (pChEMBL 7.739999771118164)
Descriptors: MW 483.52, ALogP 4.48, HBA 6, HBD 3, PSA 109.78, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(N4CCOCC4)cc3)cc3[nH]ccc23)cc1
InChIKey: UPLGZSBFZVNPLL-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 470.53, ALogP 3.72, HBA 5, HBD 4, PSA 106.69, QED 0.25
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccncc5)cc24)CCCCC3)C1
InChIKey: CKFDGRDJABKGQA-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: GBCRFZDGOAATHA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCC(=O)NO)o2)cc1
InChIKey: GCYPZBNRWVWHMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 346.13 nM (pChEMBL 6.460000038146973)
Descriptors: MW 319.32, ALogP 1.37, HBA 6, HBD 3, PSA 113.69, QED 0.4
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1
InChIKey: ZCJJLRSSRNBJIA-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant PDE4B2 (152 to 487 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIKey: NYNFHQSIJDCJQN-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 445.5, ALogP 3.94, HBA 7, HBD 2, PSA 113.94, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: ZJBYPBSYPDAGHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 263.34, ALogP 3.82, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCS(=O)(=O)CC3)C2)cc1
InChIKey: CGQATFJBHKJARM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.55, ALogP 3.85, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1OC
InChIKey: NZSDATKNGAEIHK-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 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.4, ALogP 4.72, HBA 5, HBD 0, PSA 48.65, QED 0.47