lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC(CN(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C(C)(C)C)C1
InChIKey: HHYJHSZGPYLRGF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 503.65, ALogP 3.23, HBA 5, HBD 2, PSA 94.64, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)N(C)C)c1
InChIKey: FQUUOXSYZPUEQY-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.45, ALogP 3.29, HBA 5, HBD 3, PSA 108.55, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC1
InChIKey: VXCZVPTVGMPYKY-RTBFYXABSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human His-thr XIAP BIR3 (241 to 356) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluorescence laser-equipped multimode plate reader
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1107.35
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cncnc3)ncc2Cl)c1
InChIKey: FHUDSNATRGHUNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.73, ALogP 4.43, HBA 6, HBD 2, PSA 75.62, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OCC7CCC7)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JQOIORAHDPZIRN-ULPHGGBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 829.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 646.87, ALogP 7.88, HBA 6, HBD 1, PSA 52.19, QED 0.23
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1ccc(O)cc1
InChIKey: IFMZEAZJVSSENT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.28, ALogP 2.89, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COC1CN2CCCC2(COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1
InChIKey: VUFBWSIWWODTQL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.66, ALogP 4.4, HBA 9, HBD 2, PSA 95.87, QED 0.34
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(C(=O)c3ccccc3)cc2)C(=O)NC1=O
InChIKey: CXBAABOAUNPLDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.42, ALogP 3.41, HBA 5, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1CN1CCc2cc(O)c(O)cc2C1)c1cccc(Br)c1
InChIKey: PTUSEMHIKWRSIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 467.36, ALogP 4.35, HBA 4, HBD 3, PSA 72.8, QED 0.49
Compound (SMILES): COc1cc(F)cc(-c2cncc(-c3nc4cc(F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: CDLHGKHGVXITIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 435.48, ALogP 4.51, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(Br)cc1
InChIKey: SJEJWKDCZAYCBI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.38, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncc[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: JBGXFEAIMRYJHS-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 872.99, ALogP 3.64, HBA 14, HBD 4, PSA 238.64, QED 0.08
Compound (SMILES): C=CCOCC(O)C[Se]CC(O)CSc1ccc(S(N)(=O)=O)cc1
InChIKey: RHZDWPRIFIBLMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.45
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1OC
InChIKey: WSKYULVCLNJROE-CALCHBBNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 373.45, ALogP 4.66, HBA 5, HBD 0, PSA 40.05, QED 0.52
Compound (SMILES): COc1ccc(/C(C)=N\OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: VWBLEXJSJJEVDU-MOHJPFBDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.55, ALogP 3.23, HBA 7, HBD 1, PSA 72.75, QED 0.49
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: FSNRTXIQLFBFDM-SZAHLOSFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.72, ALogP 6.21, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccnc(C)c1
InChIKey: MQQOMKBMLHBDFG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): O=c1c(Cc2cccs2)n[nH]c(=S)n1/N=C/c1cc2ccccc2nc1O
InChIKey: HNZHBWHAUZPJJG-VXLYETTFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.47, ALogP 3.09, HBA 8, HBD 2, PSA 96.16, QED 0.41
Compound (SMILES): O=C1c2cc(Cl)ccc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: BODKZKXTTLFUIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCCC(C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)cc1)N1CCNCC1
InChIKey: HFTAYZLGTCEXAY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.47, ALogP 3.62, HBA 6, HBD 2, PSA 83.04, QED 0.52
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QKDLMWZHWDLIHJ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.91, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@H](O)C2)cc(Cc2ccccc2)n1
InChIKey: FQRNJZDJWMGBEX-WKILWMFISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.4, ALogP 1.29, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: RZBQZKAZIZWIRZ-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 39510 nM (pChEMBL 4.400000095367432)
Descriptors: MW 873.98, ALogP 3.03, HBA 15, HBD 4, PSA 251.53, QED 0.08
Compound (SMILES): Cc1c(-c2nc3c(-c4ccc5c(c4)CCC[C@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cnn1C1CCOCC1
InChIKey: IWJJKWNPIYKQNB-RUZDIDTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 580.69, ALogP 5.64, HBA 9, HBD 2, PSA 136.64, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2C)c1
InChIKey: HCUAPUXZDWBUPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.55, ALogP 2.4, HBA 7, HBD 3, PSA 123.13, QED 0.55
Compound (SMILES): O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3ccccc3)n2)C1
InChIKey: WMOACOPVFVMARL-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using 7-methoxy-4(trifluoromethyl coumarin) as a substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 3.99, HBA 8, HBD 1, PSA 88.83, QED 0.47
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIKey: SLDPJSSOJWLRRP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 2 hrs by HTRF assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 571.06, ALogP 5.38, HBA 7, HBD 0, PSA 95.12, QED 0.3
Compound (SMILES): C[C@@H]1OC[C@@](O)(NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H]1O
InChIKey: OBUUTXDXOMKCJI-CXSMTQNASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.36, ALogP -2.11, HBA 7, HBD 5, PSA 159.18, QED 0.39
Compound (SMILES): Cc1ccc(-c2cn(CCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)cc1
InChIKey: NYUCDBAHTJBQSP-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 497.59, ALogP 8.21, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNRQRGITNMKWKU-XRYFJGBWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1615.91
Compound (SMILES): Cc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIKey: ZCDYIXTZSZFBSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.54, ALogP 4.2, HBA 7, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCc2c(C)nc3n(c2=O)CCCC3)c1O
InChIKey: WEFCQLWBBLEXDK-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.04, ALogP 3.25, HBA 7, HBD 2, PSA 96.69, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1CC[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: OHXBXTJEURVRSV-AKAXFMLLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.45, ALogP 3.7, HBA 6, HBD 3, PSA 102.73, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIKey: AWYGNLMJWIHGLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 472.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.46, ALogP 2.57, HBA 7, HBD 3, PSA 123.41, QED 0.5
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: YZRIGVPNZAZYBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: NHNGIHXOKMSFOD-QNXSJEMLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 778.95, ALogP 4.75, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C(F)(F)F)s1
InChIKey: DUNQXJMGVWJHTJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 491.54, ALogP 4.38, HBA 8, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): COCCNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: XTFFMIPOKWLBRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.92, ALogP 5, HBA 6, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)C(c1ccccc1)c1ccccc1
InChIKey: NLAWXYMTUMBOBQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.44, ALogP 4.48, HBA 5, HBD 3, PSA 82.45, QED 0.46
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc5cc(Cl)ccc5s4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: WJIGGXGRKMZGTA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495, ALogP 5.94, HBA 7, HBD 0, PSA 70.42, QED 0.35
Compound (SMILES): CCN(C(=O)C1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: XBMNFMMJKHKNAA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 584.76, ALogP 5.27, HBA 5, HBD 2, PSA 94.74, QED 0.36
Compound (SMILES): CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)n1
InChIKey: ILOZSKZWTJTARE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids by microbeta scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.54, ALogP 3.89, HBA 9, HBD 2, PSA 119.98, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccncn2)cc1C1CCCC1
InChIKey: AGBHEXCDTREOQR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 268.32, ALogP 3.5, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(CCCCCONC(=O)c1ccc2ccccc2c1)NO
InChIKey: YDGNQLWJPVIXKO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-fusion tagged/C-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 316.36, ALogP 2.57, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CC(C)CNC(=O)CCC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIKey: CABFTBSOCQHMAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 4129.3 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.5, ALogP 3.4, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1nc2oc(-c3ccccc3)nn2c(=O)c1CCN1CCCCC1
InChIKey: DHQWPYUKGRNMBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate by fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 2.69, HBA 6, HBD 0, PSA 63.64, QED 0.73
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCC(=O)COc3cccc2c3)cc1OC
InChIKey: DOJMFMVTYZITGI-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 4098 nM (pChEMBL 5.389999866485596)
Descriptors: MW 757.92, ALogP 7.8, HBA 10, HBD 0, PSA 119.06, QED 0.21
Compound (SMILES): CCn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCCC2)cc1
InChIKey: UFAXHVQJCKBSLE-RMKNXTFCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.48, ALogP 3.61, HBA 5, HBD 1, PSA 54.7, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H]1C
InChIKey: UJLRDKGXJLDOEE-YRVHBCJASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 621.52, ALogP 7.28, HBA 7, HBD 1, PSA 105.09, QED 0.22
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN(C)C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: MWDRBQWIGBBVMF-DZUMYVLOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 483.69, ALogP 7.11, HBA 4, HBD 2, PSA 70, QED 0.24
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cn1
InChIKey: OLUUKHAHFFWDFW-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.56, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): COc1ccc(/C=C/c2coc3ccc(OC)cc3c2=O)cc1
InChIKey: OGKLCZUIFCMTJX-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 308.33, ALogP 3.98, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC2C3CC4CC2CC(O)(C4)C3)cc1
InChIKey: UJGILMICPMBVAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 2348.6 nM (pChEMBL 5.630000114440918)
Descriptors: MW 385.51, ALogP 3.13, HBA 3, HBD 4, PSA 90.46, QED 0.63
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(C(F)(F)F)c3)ncnc12
InChIKey: YFBSBJBNKSZCLY-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.42, ALogP 3.61, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccccc4)[C@@]2(C)C3)cc1
InChIKey: RXSPTUZQAHSAAS-QKDODKLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.55, ALogP 5.53, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)n1
InChIKey: QKKHRJGAYBKACP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.52, ALogP 3.34, HBA 8, HBD 3, PSA 91.13, QED 0.43
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ORHNRASLJVKVAU-WBVZDLBWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 831.08, ALogP 1.52, HBA 11, HBD 8, PSA 234.35, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(NC(=O)CCCCCCC(=O)NO)no2)cc1
InChIKey: HACPSCZAVPAEID-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.5, ALogP 4.47, HBA 7, HBD 4, PSA 142.79, QED 0.24
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)NC(=S)N(c2cnc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: HIYUFTVAWMTBHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 445.43, ALogP 2.09, HBA 5, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1
InChIKey: PDWZXKSZLRVSEH-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: RF-MSS cyclase assay: The RapidFire 365 High-throughput MS System (Agilent Technologies; RF-MSS) can process samples every 15 seconds allowing analysis of a 384 well plate in under two hours; thus, RF-MSS provides a platform for high throughput MS screening which can simultaneously measure both cAMP produced and ATP consumed in an individual sAC assay. Using the RF-MSS we observed no appreciable sample carryover between assay samples, and we were able to detect both a sAC-dependent increase in cAMP signal (FIG. 2A) and decrease in ATP signal (FIG. 2B) over time. When measured in the presence of increasing concentrations of substrate ATP in the presence of Mg2+ as the sole divalent cation, HCO3 − stimulated sAC activity by increasing the Vmax with little effect on the apparent Km for substrate ATP-Mg2+ (FIG. 2C). Addition of Ca2+ stimulated sAC activity by decreasing its apparent Km for ATP, and addition of both Ca2+ and HCO3 − synergistically activated sAC. These data confirm that using RF-MSS as a tool for measuring in vitro adenylyl cyclase activity is comparable to the known, radioactivity based, two-column method for measuring adenylyl cyclase activity.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.78, ALogP 2.94, HBA 5, HBD 1, PSA 55.04, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(O)cc3)cc2-c2cccs2)cc1
InChIKey: ZAMBBTLODSRFIK-QRVIBDJDSA-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 = 246.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 467.53, ALogP 2.72, HBA 8, HBD 3, PSA 139.67, QED 0.3
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC(OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-ARDQTEPTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1106.6 nM (pChEMBL 5.960000038146973)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: UULVZEKDGLNMRS-GENUFQOQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1627.92
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)(C)C)c1
InChIKey: XFMJNFJUBNDIMV-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.5, ALogP 4.12, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 163.95 nM (pChEMBL 6.789999961853027)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RTEBWZXMDRRLAA-KQSSQTBHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 3027.37
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1
InChIKey: CZTMTIJJNWLREO-CZXDPOHTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.49, ALogP 3.65, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): CCCCSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: JVURFZPTAVTFHF-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.44, ALogP 4.35, HBA 6, HBD 3, PSA 99.77, QED 0.33
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC(C)C)ccc3C2=O)cc(C)c1OCC(=O)O
InChIKey: DMYMKTPYFGFERF-UKWGHVSLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 396.44, ALogP 4.42, HBA 5, HBD 1, PSA 82.06, QED 0.7
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1OC
InChIKey: LLQORKQXLLCXHC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 474.61, ALogP 6.15, HBA 7, HBD 1, PSA 73.82, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(N)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JLPJPSBLYDTCBY-BNZUBNTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 662.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 577.77, ALogP 6.28, HBA 6, HBD 2, PSA 68.98, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1
InChIKey: SZOQFKJMAIDYBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.59, ALogP 3.36, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2
InChIKey: IGMYCJFCNUVBNZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.5, ALogP 3.76, HBA 5, HBD 2, PSA 85.59, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccccc2F)cc1
InChIKey: NHHQCGLSMQEPHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): O=C(O)CCNC(=S)NCC/C=C/c1cc(Oc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: GXXRKIIXINHLFU-DAFODLJHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 67297.67 nM (pChEMBL 4.170000076293945)
Descriptors: MW 433.46, ALogP 3.87, HBA 5, HBD 3, PSA 113.73, QED 0.22
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCC2(F)F)n1
InChIKey: HTZYYCSXTFQLSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.37, ALogP 2.3, HBA 8, HBD 1, PSA 99.75, QED 0.72
Compound (SMILES): Cc1n[nH]cc1-c1nc2c(F)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: WVVCBUMOFSHDAJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.36, ALogP 3.83, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
InChIKey: AHWNMARLHXMGNP-ZLSHCLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1768.15
Compound (SMILES): COc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: LIKUFHJAWCSTNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.35, ALogP 4.94, HBA 5, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)cc1C(F)(F)F
InChIKey: BJYQIDOKTISRPH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.53, ALogP 4.16, HBA 6, HBD 1, PSA 81.49, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: KNDFNIBJKXXUQU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 540.02, ALogP 6.27, HBA 7, HBD 2, PSA 110.53, QED 0.25
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCCC3)n2)cc1Br
InChIKey: QHKXMFBRQDFRSF-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Inhibition of tracer K5 binding to NanoLuc-fused CASK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 624.38, ALogP 5.24, HBA 7, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: NFUHNQRIIVETGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.39, ALogP 0.43, HBA 7, HBD 1, PSA 157.06, QED 0.57
Compound (SMILES): COC(=O)c1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
InChIKey: GLQHHAZRNIGZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.42, ALogP 3.57, HBA 5, HBD 0, PSA 68.73, QED 0.64
Compound (SMILES): c1ccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIKey: LNJNVHASYGIIGW-AERCQKQUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 378.52, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.86
Compound (SMILES): C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: JNPNRKXZLIGUCT-CQSZACIVSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.46, ALogP 3.97, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: LBBNDHGHZZZYIT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.53, ALogP 6.03, HBA 6, HBD 1, PSA 64.59, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)CSc2cccc(Br)c2)cc1
InChIKey: AZWQLCSAZOZBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.4, ALogP 3.34, HBA 5, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: BMXJAODDXNZAPY-WDYNHAJCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 587.76, ALogP 5, HBA 7, HBD 2, PSA 109.32, QED 0.38
Compound (SMILES): COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1
InChIKey: WWKNTMORPLZKRM-ZDTPOGPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.57, ALogP 4.77, HBA 3, HBD 2, PSA 50.36, QED 0.59