lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: SPNOQIXRXOSYME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: FFQHZQYBYZCMCK-WLOLSGMKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.66, ALogP 4.87, HBA 5, HBD 4, PSA 105.06, QED 0.22
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccccc34)n1)CS(=O)(=O)CC2
InChIKey: IQRDJOPQEORYHH-SEYXRHQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 645.83, ALogP 5.01, HBA 10, HBD 2, PSA 121.69, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1C1CCOCC1
InChIKey: VQWQHODSSGPNGU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.33, ALogP 2.05, HBA 3, HBD 0, PSA 41.9, QED 0.7
Compound (SMILES): C=C(C)CN(NC(=O)NCCCN1CCN(c2ccccc2OC)CC1)c1ccc(OC)cc1
InChIKey: DOOIOZMDLUKTNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.61, ALogP 3.51, HBA 6, HBD 2, PSA 69.31, QED 0.3
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl
InChIKey: ACWQOQSFTNXQMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 392.33, ALogP 4.94, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)cc1S[C@H]1CCOC1
InChIKey: JMJCFZZKDPJJLV-IBGZPJMESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.59, ALogP 2.39, HBA 9, HBD 1, PSA 137.75, QED 0.57
Compound (SMILES): CCc1sc2nc(-c3cccnc3)nc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: DKICDFPYBOYAMS-MRXNPFEDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 514.58, ALogP 6.8, HBA 7, HBD 2, PSA 97.23, QED 0.24
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCN(C)CC4)nc13)C(=O)N2C
InChIKey: OCFSAAGNZRGIDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 467.55, ALogP 2.39, HBA 7, HBD 1, PSA 95.08, QED 0.62
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: PZLKLBWAPZFZMJ-ZDSJDMMZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by SLIGKV-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1699.77
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4sc(C)nc4C)nn3C)c2c1
InChIKey: ZZKGUYYWXGOKCA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.42, ALogP 3.27, HBA 8, HBD 0, PSA 74.95, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: HARFYYMEMIZMIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Test of Small Molecule Compounds for Inhibiting the Activity of VEGFR-2 Kinase: 1. Dilution of the compound: a total of 12 concentrations were obtained using a 4-fold gradient dilution from the highest concentration of 10000 nM (the maximum final concentration of the drug used in this experiment is 10000 nM, and the minimum final concentration is 0.002384 nM),2. 2.5 μl of the gradient-diluted compounds was taken with a transfer pipette to a 384-well plate,3. Addition of enzyme: 5 μl of 2×VEGFR-2 kinase was taken with a transfer pipette to the corresponding reaction well of the 384-well plate, which was mixed and pre-reacted at room temperature for 30 min,4. 2.5 μl of 4× substrate/ATP Mix was taken with a transfer pipette to the corresponding reaction well of the 384-well plate,5. Negative control: 2.5 μl/well 4× substrate/ATP Mix and 7.5 μl 1× Kinase Assay Buffer were added to the wells of the 384-well plate,Positive control: 2.5 μl/well 4× substrate/ATP Mix, 2.5 μl/well 1× Kinase Assay Buffer containing 4% DMSO, and 5 μl/well 2×VEGFR-2 solution were added to the 384-well plate. The final concentration of DMSO in the reaction system is 4%,6. The mixture was mixed well and then centrifuged and reacted at room temperature in dark for 60 min,7. Termination of the enzymatic reaction: 5 μl of 4× Stop solution was taken with a transfer pipette to the wells of the 384-well plate, mixed and then centrifuged, and reacted at room temperature for 5 min,8. Development of the reaction: 5 μl of 4× Detection Mix was taken with a transfer pipette to the wells of the 384-well plate for color development, and the mixture was mixed and then centrifuged and reacted at room temperature for 60 min,9. The 384-well plate was placed into the Envision plate reader and the signal was detected using the appropriate program,10. Analysis and processing of the raw data:The drug concentrations and the corresponding inhibition rates were input into GraphPad Prism5 for calculation, and the inhibition rate of the compound was calculated as follows: inhibition rate (%)=[1−(experimental well reading value−negative control well reading value)/(positive control well reading value−negative control well reading value)]×100%. Processing with GraphPad Prism5 software yielded the corresponding IC50 value (the concentration of the compound at which 50% of the highest inhibition of the enzyme is achieved).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.52, ALogP 6.55, HBA 8, HBD 2, PSA 113.06, QED 0.24
Compound (SMILES): Oc1ccc(-c2cn(C3CN4CCC3CC4)nn2)cc1
InChIKey: ZRCMYKLGYHVJGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human recombinant alpha7 nAChR expressed in HEKtsA201 cells after 1 hr by CNiFERs binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.34, ALogP 1.92, HBA 5, HBD 1, PSA 54.18, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: VMCCGRKQGHMWMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): CC1(C)OB(C2=CCCC2)OC1(C)C
InChIKey: JFTZVYKESKQING-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in LPS-stimulated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation and measured after 30 mins by sandwich ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 194.08
Compound (SMILES): O=C(Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1
InChIKey: YKMHMATZTMIDNU-UTKZUKDTSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 458.38, ALogP 1.88, HBA 11, HBD 8, PSA 197.37, QED 0.16
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(C(=O)Nc3ccccc3)cc2)CC1
InChIKey: YVCYIVVLAIUXAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 3.81, HBA 6, HBD 3, PSA 113.24, QED 0.47
Compound (SMILES): O=C(c1cc2c(Cl)cccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: XDJJCVLGIOECKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): Cc1nc(N)[nH]c1-c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.Cl
InChIKey: VRTKOMCRNWJWCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 352.42, ALogP 3.16, HBA 5, HBD 2, PSA 93.77, QED 0.59
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: WPMIJNLOGULSRQ-JTQLQIEISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.4, ALogP 0.99, HBA 10, HBD 1, PSA 115.41, QED 0.76
Compound (SMILES): CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: COYGYHFILXAMSQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant in presence of 5-[({2-[2-({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S,5S,8S,14S)-8-{[(1S)-1-{[(1S)-1-carbamoyl-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3,6,12,15-tetraoxo-2,5-bis(propan-2-yl)-1,4,7,11-tetraazacyclopentadecan-14-yl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-carboxyethyl]carbamoyl}methoxy)ethoxy]ethyl}carbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by fluorescence polarization assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 514.79, ALogP 3.62, HBA 6, HBD 4, PSA 139.52, QED 0.45
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C3CCN(C)CC3)C4)n[nH]c2c1
InChIKey: YEGFDJOAFMPJSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Biochemical JAK and Off-Target Kinase Assays: A panel of four LanthaScreen JAK biochemical assays (JAKL 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA). Recombinant GST-tagged JAK enzymes and a GFP-tagged STAT1 peptide substrate were obtained from Life Technologies. Serially diluted compounds were pre-incubated with each of the four JAK enzymes and the substrate in white 384-well microplates (Corning) at ambient temperature for 1 h. ATP was subsequently added to initiate the kinase reactions in 10 μL total volume, with 1% DMSO. The final enzyme concentrations for JAKL 2, 3 and Tyk2 are 4.2 nM, 0.1 nM, 1 nM, and 0.25 nM respectively; the corresponding Km ATP concentrations used are 25 μM, 3 μM, 1.6 μM, and 10 μM; while the substrate concentration is 200 nM for all four assays. Kinase reactions were allowed to proceed for 1 hour at ambient temperature before a 10 μL preparation of EDTA (10 mM final concentration) and Tb-anti-pSTAT1 (pTyr701) antibody (Life Technologies, 2 nM final concentration) in TR-FRET dilution buffer (Life Technologies) was added. The plates were allowed to incubate at ambient temperature for 1 h before being read on the EnVision reader (Perkin Elmer). Emission ratio signals (520 nm/495 nm) were recorded and utilized to calculate the percent inhibition values based on DMSO and background controls.
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 474.58, ALogP 4.48, HBA 5, HBD 3, PSA 84.07, QED 0.41
Compound (SMILES): COc1ccccc1Oc1ccc(CNC(=O)[C@H](C)N)cc1.Cl
InChIKey: WFMFJQVDYBWLAY-YDALLXLXSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 300.36, ALogP 2.45, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): CCCCN(c1nc2cc(NC(=O)N(C)C)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: FTMPMNFUCSDIJH-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 6.14, HBA 7, HBD 2, PSA 116.07, QED 0.24
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: YLSUKUGSDAMIIZ-OPZSDVTISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1626.89
Compound (SMILES): CN1CCC(Oc2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1
InChIKey: RKXKRGYQCAZNES-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 462.5, ALogP 3.16, HBA 6, HBD 1, PSA 100.29, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)CCC2(C)C)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: TVHONDKMUTWBRP-AWEZNQCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) catalytic activity using alpha-KG as substrate assessed as decrease in D-2-HG production after 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.91, ALogP 4.39, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): CNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: QMSMGCYOGMHVLD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 299.31, ALogP -0.26, HBA 7, HBD 1, PSA 108.37, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OC)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: BOAPOFHCSRPKBE-FPOVZHCZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.56, ALogP 1.55, HBA 6, HBD 2, PSA 97.13, QED 0.69
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)c(F)c2)C1
InChIKey: MGBGNRGIGOLJIE-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.33, ALogP 1.64, HBA 6, HBD 2, PSA 93.94, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: DQAANNFMBDRCGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.79, ALogP 3.87, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CFWJBWJANRSPRG-JWEVGGDFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 3636.12
Compound (SMILES): CCOP(=O)(CC)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: JMUQGCMUIAFBTI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.25, ALogP 3.47, HBA 8, HBD 4, PSA 133.9, QED 0.1
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](C)O)cc1
InChIKey: NNSKRYOPSCFRHX-PHMAWBAJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 576.71, ALogP 2.85, HBA 8, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5-HT1B receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
InChIKey: PENUXFUKWLPNBH-FNVCAUGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 500.53, ALogP 2.14, HBA 8, HBD 2, PSA 122.8, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)s1
InChIKey: KKMATUUIWQOTNQ-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.47, ALogP 1.5, HBA 7, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): CCCCOc1ccc2nnc(Sc3ccc4nc(NC(=O)NCCN5CCOCC5)sc4c3)n2n1
InChIKey: AEWJOWIIKLRRCS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.66, ALogP 3.52, HBA 11, HBD 2, PSA 118.8, QED 0.3
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.Cl.Cl
InChIKey: AYCXSBPYUFARSN-XLLSWMRESA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 426.6, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XCANMBALJCPONB-GDUQHNAJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1691.89
Compound (SMILES): CC(C)(C(=O)O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: GURWALQNMNHOKX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.82, HBA 4, HBD 1, PSA 67.49, QED 0.77
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCCNC3
InChIKey: RMXBKBFEKGCARG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 186.26, ALogP 2.2, HBA 1, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: ZJURWLSJUIYUGI-SJEIDVEUSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 761.84, ALogP 3.04, HBA 13, HBD 5, PSA 282.95, QED 0.04
Compound (SMILES): Cn1cc(-c2c(F)cc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: ZTXZOAKQKYPPBN-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(N(C)C)n4n3)CC2)cc1
InChIKey: NJGFHJMGHXTUIS-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 492.63, ALogP 2.12, HBA 9, HBD 0, PSA 82.34, QED 0.5
Compound (SMILES): Fc1cccc(-c2cc(F)ccc2OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: UHDWCHDGCQFNSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.5, ALogP 6.51, HBA 2, HBD 1, PSA 28.26, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccc(F)cc1
InChIKey: OCOFKRDDYHXLRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.3, ALogP 1.51, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCC)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: GMBMUFGIUVGLJM-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 501.58, ALogP 3.75, HBA 7, HBD 3, PSA 138.18, QED 0.08
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: ZJUYEHSXNBHYBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 486.57, ALogP 6.1, HBA 7, HBD 1, PSA 89.76, QED 0.16
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(F)cc1
InChIKey: DQCASZYPSCSYKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): CC(C)Oc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIKey: PBVOOPRLAZWVOD-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Agonist activity at TrkB (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of BDNF by fluorescence complementation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.45, ALogP 3.26, HBA 7, HBD 1, PSA 95.32, QED 0.51
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)N1CCOCC1
InChIKey: BQEKCTABABAGDE-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.52, ALogP 2.44, HBA 5, HBD 0, PSA 71.44, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccccc4)CC3)cc2oc1=O.Cl
InChIKey: PQISJODIMAREMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C2Cc3cc(OC4CCCC4)c(OC)cc3C(c3ccccc3)=N2)cc1
InChIKey: LPCQQYYZRHNSQG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 32780 nM (pChEMBL 4.480000019073486)
Descriptors: MW 470.57, ALogP 5.43, HBA 5, HBD 1, PSA 69.15, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(CN)cc3)NC1=O)CC2
InChIKey: RPWFDWLGCJYSML-OIDHKYIRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 754.93, ALogP 2.91, HBA 9, HBD 6, PSA 187.23, QED 0.23
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(OCc3ccccc3)(c3ccccc3)C2)C1
InChIKey: SQQNGJLARPPQHI-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 376.46, ALogP 2.68, HBA 4, HBD 1, PSA 68.6, QED 0.81
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SLYPRMCRZILHIR-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 482.57, ALogP 2.56, HBA 9, HBD 3, PSA 125.55, QED 0.47
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5COC5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: UBOPIWHFWYMNOM-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 421.5, ALogP 3.05, HBA 6, HBD 3, PSA 101.04, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CQZWSEZOQVSSMT-PLIBUMBPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 3808.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4ccc(-c5ccccc5)cc4)ncn3)c2)cc1
InChIKey: YYHURGHJHGISNF-KPKJPENVSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 583.7, ALogP 6.94, HBA 7, HBD 4, PSA 111.28, QED 0.12
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)cc1
InChIKey: FOHGNVLGHIBZAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: XUIIKPMKINFZJL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.65
Compound (SMILES): CCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: WKYHVIILYCJVBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 265.32, ALogP 2.91, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CNc1ccc(OCC(=O)O)c(F)c1
InChIKey: DQDINMREBATABW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 4.33, HBA 5, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: XLTGGBIBMFOLTK-NZVWQYCTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 732.97, ALogP 4.61, HBA 7, HBD 4, PSA 152.94, QED 0.17
Compound (SMILES): C=CCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: SAWBMJODLSSAGJ-QYVSTXNMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.36, ALogP -0.36, HBA 12, HBD 6, PSA 223.37, QED 0.11
Compound (SMILES): CN(C)c1ccc(-c2cc(NC[C@H]3CCCNC3)c3cccnc3c2)cn1
InChIKey: XFIFRGSEYNEXIW-INIZCTEOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): Cl.NC[C@@H]1C[C@@]1(F)c1ccccc1
InChIKey: XLYGPIRTEGQMPH-BAUSSPIASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 165.21, ALogP 1.83, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CN1CCC(OC(=O)N(CCc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: WMPSFVBNWOMJKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.44, ALogP 4.11, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1
InChIKey: GRKNLMXQUPJNQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.42, ALogP 5.63, HBA 4, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(Nc2ncc3c(n2)CCN(C(=O)CCc2ccc4[nH]c(=O)oc4c2)C3)cc1
InChIKey: GFOXRASESXUIGY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA level after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.53, ALogP 3.96, HBA 7, HBD 2, PSA 113.35, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
InChIKey: FMIWONHNHRKYFC-HUUCEWRRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.5, ALogP 3.27, HBA 7, HBD 3, PSA 144.72, QED 0.43
Compound (SMILES): COc1cc(F)cc2c1nnc1c2c(-c2cccnc2C)nn1C
InChIKey: NYHHHHQBMYNVJB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using cAMP as substrate measured after 60 mins
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 323.33, ALogP 3.03, HBA 6, HBD 0, PSA 65.72, QED 0.57
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3F)cc2)c1
InChIKey: HSMAACWXVBSPJQ-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 350.39, ALogP 4.39, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: IXKQJYVTAYRJTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.51, ALogP 3.75, HBA 5, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: HPOPEDIRONALSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 7327 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.39, ALogP 2.38, HBA 6, HBD 1, PSA 84.83, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: PYMMLRQNCFARGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 2.51, HBA 5, HBD 2, PSA 98.49, QED 0.7
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c2cc[nH]c2c1=O
InChIKey: BIWUSHWRFMMMGV-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.51, ALogP 2.32, HBA 5, HBD 2, PSA 81.57, QED 0.58
Compound (SMILES): Cc1cc(C(c2ccccc2)c2ccccc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VRUNCHKXLMJQPQ-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by C3a addition
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.59, ALogP 3.68, HBA 4, HBD 5, PSA 128.3, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZKMUSRULMSQRCU-LSUFHHKESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 3792.26