lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1)NO
InChIKey: TURBURJBILXASP-XNTDXEJSSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminaL GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorimetry analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 461.99, ALogP 5.28, HBA 4, HBD 3, PSA 64.6, QED 0.18
Compound (SMILES): CNC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccccc2)C1
InChIKey: WHSFJJAVNLAHGJ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 μM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 347.51, ALogP 4.71, HBA 2, HBD 2, PSA 31.06, QED 0.72
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC34CCOCC4)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: LZTUHXJFHGTUKP-ZENAZSQFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 701.59, ALogP 5.61, HBA 7, HBD 2, PSA 117.7, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: AAKXXFVQNJXNTI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.13, ALogP 3.9, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4c(s3)CN(C(=O)CO)CC4)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: LZRSMQARMRZWHQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 531.03, ALogP 2.93, HBA 8, HBD 2, PSA 107.99, QED 0.5
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1
InChIKey: XSHXVWHTZPAYJC-TYYHSMTLSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to CBX4 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1462.51
Compound (SMILES): O=C(/C=C/CN1CCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: ZZCPVBCYUULJEG-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.06, ALogP 6.12, HBA 7, HBD 1, PSA 79.82, QED 0.25
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@H]1CC1(F)F
InChIKey: VFTQZQGHFFDMQS-OFVQYIOZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Caliper Enzyme Assay: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 407.4, ALogP 1.69, HBA 7, HBD 2, PSA 87.97, QED 0.78
Compound (SMILES): CC1(C)CN2CCNCc3ccc(Cl)c1c32
InChIKey: HZQVOKXAHUWYNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 236.75, ALogP 2.54, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C)n3)nc2)CC1
InChIKey: QGXCAHQDBNSMDO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 423.95, ALogP 4.46, HBA 7, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2ncc[nH]2)[nH]1
InChIKey: QWCIDQYVYURRSR-KRWDZBQOSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.5, ALogP 4.19, HBA 6, HBD 3, PSA 122.57, QED 0.26
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: QWEBSYDRFXZQMF-LFYAFONDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human 20S immunoproteasome using Ac-ANW-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 0.73, HBA 6, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): CCSSc1nc2ccccc2s1
InChIKey: JJOOBYVUSPDHJX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase C92S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 227.38, ALogP 4.06, HBA 4, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n(C)c2=O)cc(OC)c1
InChIKey: DXFXDYPGRZJZOG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.74, ALogP 5.03, HBA 9, HBD 0, PSA 112.43, QED 0.29
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc(-c3ccccc3)cc2)O1.[I-]
InChIKey: MUQJZAPXKBFEGH-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): c1cn2cc(-c3ccc4nc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: FRELFUBHIVXDTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4C(=O)C3CC3)n2)cn1
InChIKey: BAPNSRDKEKRQFX-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.4, ALogP 0.95, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIKey: ICWIKZSSOKYBHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.33, ALogP 3.26, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIKey: WNFIWADQGMQPQN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat#D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then quenched by the addition of 5 μl of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat#ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 364.91, ALogP 2.76, HBA 7, HBD 3, PSA 107.08, QED 0.72
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: UKEKHOFGTGJBKN-RKDXIHMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in human HEK293 cells assessed as increase in cAMP accumulation using [3H]-cAMP as substrate measured after 30mins by liquid scintillation counting method
Measurement: EC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 643.74, ALogP 1.58, HBA 8, HBD 8, PSA 231.59, QED 0.06
Compound (SMILES): CCCCCC(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCCCCCC(=O)O
InChIKey: XYACDSMVDVMDOL-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.36, ALogP 5.14, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: HZHPBBMMMLWAJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent detection based cAMP Hunter assay
Measurement: EC50 = 109.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.52, ALogP 2.19, HBA 5, HBD 2, PSA 85.24, QED 0.69
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2c(F)cccc12
InChIKey: KNIDUFGILPMKIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): Cl.Cl.NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: HWUHTJIKQZZBRA-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega; cell proliferation in HCC70 cells)) EUB0000130bCl AKT3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): O=C(CCCCCONC(=O)c1c(Cl)cncc1Cl)NO
InChIKey: HKGUNQCCAGITDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.18, ALogP 2.12, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC(C)(C#N)C3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UVYQSKGVXDMLTF-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 82000 nM (pChEMBL 4.085999965667725)
Descriptors: MW 656.51, ALogP 4.91, HBA 7, HBD 1, PSA 123.47, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cn(Cc2ccccc2)c1=O
InChIKey: RBCFRMSBMJOITD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.3, ALogP 0.36, HBA 4, HBD 2, PSA 94.19, QED 0.85
Compound (SMILES): O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c(Br)cccc21)NCC(F)(F)F
InChIKey: UXEXYURPAPXPSR-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 565.35, ALogP 2.92, HBA 5, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): CC(C)c1cc(CCN2CCc3cccc(C(=O)O)c32)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: CQQFREVZNRVIIM-RUZDIDTESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.56, ALogP 5.17, HBA 4, HBD 2, PSA 75.79, QED 0.55
Compound (SMILES): [O-][S+]1CCN2CCNCc3ccc(Cl)c1c32
InChIKey: YJKLBXMROJYAFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.76, ALogP 1.37, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIKey: QYUVXKWNICUICM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 495.03, ALogP 5.98, HBA 7, HBD 2, PSA 82.62, QED 0.45
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21
InChIKey: NUJYYEAMPPTRFU-NRFANRHFSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 452.01, ALogP 3.57, HBA 6, HBD 2, PSA 77.31, QED 0.63
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIKey: GILWTVLGHCFELD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 2.11, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: FPILCJQVCVIRHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.72, ALogP 5.69, HBA 8, HBD 2, PSA 91.21, QED 0.25
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: WGZBSMWSGOJXPI-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 418.54, ALogP 5.22, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)NO)[C@H](c2ccccc2)C1
InChIKey: HVCBSZZKWHLAJI-MSOLQXFVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.41, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZYJNOYAZLFPWBD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 5.62, HBA 7, HBD 0, PSA 75.2, QED 0.34
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: LIPVCPUZWNTQHV-SAIUNTKASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 763.9, ALogP 3.06, HBA 10, HBD 5, PSA 189.81, QED 0.17
Compound (SMILES): O=C(N[C@]12C[C@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-SGTLLEGYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: YQXVSMVTZYJJDH-VWLOTQADSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.53, ALogP 4.24, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CCc1cccc(NC(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)c1
InChIKey: XGKXJLXYICZCKX-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 385.55, ALogP 4.53, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IBEYKGQZOVQASZ-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4S(=O)(=O)C3CC3)n2)cn1
InChIKey: AQNIGKMKZXSRSH-KBPBESRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.45, ALogP 0.5, HBA 8, HBD 0, PSA 108.01, QED 0.75
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: KYHBOCPBDZSRTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.56, ALogP 1.66, HBA 9, HBD 3, PSA 153.64, QED 0.35
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@](c2ccccc2)(C2CCCCC2)CO1.[I-]
InChIKey: KCXQZQFPCCHITI-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): N[C@H](c1ccccc1)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: NJGDCFHXTIVBSQ-LJQANCHMSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in empty vector transfected human NCI-H1155 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 359.45, ALogP 4.6, HBA 4, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cscn1
InChIKey: JWWIADYVLMPROS-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.26, ALogP 3.26, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: YULLFCKYQFTWEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 507.98, ALogP 4.01, HBA 8, HBD 4, PSA 120.51, QED 0.32
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(F)cc(F)cn12
InChIKey: FGTPVRPBOOBOKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.52, ALogP 3.59, HBA 7, HBD 0, PSA 45.78, QED 0.43
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: OOHSFJBWQHJQBM-DEOSSOPVSA-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 458.51, ALogP 3.77, HBA 4, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@@H]5CO)n4)cccc3C2=O)C(=O)N1
InChIKey: HQIHAVBDCVQJOE-IKJXHCRLSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: TBD: TBD
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.52, ALogP 0.25, HBA 9, HBD 4, PSA 156.86, QED 0.4
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: LNLXANGRXUGBFO-AGBXIKQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in human HEK293 cells assessed as increase in cAMP accumulation using [3H]-cAMP as substrate measured after 30mins by liquid scintillation counting method
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 604.66, ALogP 0.1, HBA 8, HBD 7, PSA 218.88, QED 0.12
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: BAOURYZGDRVTKL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.17, ALogP 3.78, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(-c3ccccc3)c12
InChIKey: LDYQYDPPCHEKQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 225.25, ALogP 2.23, HBA 2, HBD 2, PSA 61.54, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2C)nn1
InChIKey: OEISFZDVJTXMPF-CSKARUKUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.65
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)sn1
InChIKey: YKVXIQFXZBXIMS-YWVIFJGQSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to PIK4CB (unknown origin)
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.48, ALogP 3.76, HBA 8, HBD 1, PSA 67.58, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: RMYRHIWBNXQFNP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.51, ALogP 2.58, HBA 9, HBD 4, PSA 157.86, QED 0.22
Compound (SMILES): CN(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UOKGNINOAYOIDX-RBUKOAKNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 303.45, ALogP 3.44, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C3OC(=O)c4ccccc43)cc2)cc1
InChIKey: XCFVYTWWBGQZPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 248.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.41, ALogP 3.26, HBA 4, HBD 1, PSA 86.46, QED 0.72
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(B(O)O)cc1c2=O
InChIKey: LFPCCUGOPWWQQV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 using L-Trp as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.05
Compound (SMILES): CC(C)CNc1cc(-c2ccccc2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: JNEMDWFZGLISII-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.54, ALogP 5.02, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@H]3CCN(C)C[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: NDEORODKVUYMFQ-SFTDATJTSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BET mutant TR-FRETassay (BRD3 BD1)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.58, ALogP 3.67, HBA 6, HBD 3, PSA 103.26, QED 0.53
Compound (SMILES): COCCOc1cc(N)c2nc(O)n(Cc3ccc(C(=O)N[C@H]4[C@H](O)[C@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](CO)O5)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2c1
InChIKey: UNEXDPDXEPBBEJ-RGOZBRLSSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 6 hrs in absence of actin polymerization inhibitor cytochalasin D by ELISA
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1311.21
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1cccc(Cl)c1
InChIKey: LYTSFNVQVIVRMP-XXEPIXAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a (unknown origin) by SPR assay
Measurement: Kd = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 530.18, ALogP 7.35, HBA 4, HBD 2, PSA 62.72, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(Cl)cc1)OCC1CCNCC1
InChIKey: ROCXJUPHBFOUQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.84, ALogP 4.56, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UUBCXVFAAIQXFP-WMHYTQGESA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 635.71, ALogP 3.34, HBA 7, HBD 4, PSA 154.72, QED 0.27
Compound (SMILES): COc1ccc(CC(O)CN2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NBSJXHFZHCCSKJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 512.67, ALogP 5.02, HBA 5, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: LZZOXVMUFQRWGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.71, ALogP 4.59, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): c1ccc2oc(SCCCCCCN3CCN(c4nsc5ccccc45)CC3)nc2c1
InChIKey: JGJOJEUMPBPYKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.65, ALogP 5.91, HBA 7, HBD 0, PSA 45.4, QED 0.23
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: JQAXXTRYINBWBD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.94, ALogP 4.68, HBA 6, HBD 2, PSA 56.32, QED 0.64
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1CC1(F)F
InChIKey: VFTQZQGHFFDMQS-RSNHQYPWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR in presence of substrate Ulight-CAGAGAIETDKEYYTVKD and Km ATP
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.4, ALogP 1.69, HBA 7, HBD 2, PSA 87.97, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human recombinant H2R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: FTIMQKGVTQAVFZ-HTXNQAPBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 214.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 404.47, ALogP 3.02, HBA 7, HBD 1, PSA 120.59, QED 0.52
Compound (SMILES): CON(C)C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIKey: QVUOHKMJFICORO-UXHICEINSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 327.47, ALogP 4.87, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2N)cc(OC)c1OC
InChIKey: JYELBLPNHPNGBC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNC2CCCCC2)c1.Cl
InChIKey: DVPYPUDNYFLPHM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.41, ALogP 2.7, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCCc5ccncc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JTUOIEALQSHWMA-RXJSGBQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 606.17, ALogP 6.86, HBA 6, HBD 1, PSA 67.71, QED 0.22
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIKey: YTCIFQLCJOEGBB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement assay
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 482.57, ALogP 3.74, HBA 8, HBD 2, PSA 116.76, QED 0.55
Compound (SMILES): COCCOc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: ULTHNPFNYDDLIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: KETZCULIMWCEFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 371.39, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N.N
InChIKey: IIRNBGZFEAGUTA-QLDDZSPUSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS using pyrene labeled 7-methylguanosine triphosphate as substrate preincubated for 15 mins followed by enzyme addition by fluorescence assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 615.5, ALogP 0.02, HBA 12, HBD 7, PSA 234.01, QED 0.07
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CCOC[C@H]2CC1(F)F
InChIKey: CLJYRTSUHFRECZ-WYRIXSBYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 453.4, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)Cc2ccc(cc2)OCCCNC1=O
InChIKey: LQOJWQZTKADLAD-LJADHVKFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged human SIRT3 deacetylation activity using SIRT3 acetyl-lysine as substrate substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 845.11, ALogP 0.53, HBA 11, HBD 9, PSA 250.56, QED 0.06
Compound (SMILES): CNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: NCDPXQNZHDOIDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 252.28, ALogP 1.98, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(S(C)(=O)=O)c1
InChIKey: XHPCPHJMLPWJID-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin)
Measurement: IC50 = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 459.52, ALogP 3.11, HBA 9, HBD 2, PSA 131.61, QED 0.52