lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)C2)nc1
InChIKey: GDZQLCCHUMZPNP-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.46, ALogP 0.9, HBA 7, HBD 3, PSA 135.88, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)n1nc(C(C)C)nc1NCc1ccccc1
InChIKey: BXXYKCKFKOIXOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 3.71, HBA 6, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-DBHFXHLNSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCC3)C1
InChIKey: AZCMSSLJXPAIPL-FYZYNONXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 427.55, ALogP 4.06, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Br)cnn1C.Cl
InChIKey: MJZRXHOMQINGTQ-ZXPGKYBVSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.42, ALogP 5.13, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(Nc2cc(OC)cc(OC)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: XLVACCWNXMJKBW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 6902.4 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.59, ALogP 2.15, HBA 10, HBD 5, PSA 155.96, QED 0.14
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)s1
InChIKey: PGROUBRFXAGLCW-ZKWXMUAHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.52, ALogP -0.15, HBA 8, HBD 4, PSA 156.17, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: PXGDUMGZKRCDKO-FQEVSTJZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 517.54, ALogP 2.33, HBA 8, HBD 4, PSA 173.38, QED 0.29
Compound (SMILES): O=C(CCNc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccn2)n1)NO
InChIKey: SHYXYLRXXQCJHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.48, ALogP 2.31, HBA 8, HBD 3, PSA 106.51, QED 0.38
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: HJWBXJNIZAPAHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 511.63, ALogP 5.08, HBA 5, HBD 3, PSA 104.68, QED 0.28
Compound (SMILES): N#Cc1ccc2cc1CCCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cn[nH]c1)N2
InChIKey: NIJYDRGSAYMLLQ-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.53, ALogP 4.34, HBA 8, HBD 4, PSA 131.77, QED 0.34
Compound (SMILES): C=CC(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(CO)c23)C1
InChIKey: FATYKAPPXHGOKR-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of His-tagged TEAD2 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.38, ALogP 2.92, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): CNC(=O)[C@H](CNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NC(=O)c1cnc(C)cn1
InChIKey: HVXBPTQYXDNWBD-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.43, ALogP -1.55, HBA 8, HBD 4, PSA 167.94, QED 0.35
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CCC(C(C)(C)O)C4)ncc3C(F)(F)F)n2)cn1
InChIKey: HRRUGRNBEPWHFW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 by cell based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.49, ALogP 3.75, HBA 7, HBD 2, PSA 96.17, QED 0.58
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)C[C@@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-VQTJNVASSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): O=C(CCCCCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: HELYZRIECDGSTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.54, ALogP 3.79, HBA 7, HBD 3, PSA 103.27, QED 0.31
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)ncc12
InChIKey: WXHHAKMJDJOBAG-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CC(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: QBWWPFIBJGBBKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 452.49, ALogP 1.82, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): Cn1ncc2c(NC3CC(C)(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WKGZJVJPLMAWSV-BTUGKURYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 369.45, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCC(C)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: NQEBXSGIXPJSTM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 452.49, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2N)CC1
InChIKey: FYRMUNUDXHUNNW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 426.49, ALogP 3.12, HBA 7, HBD 1, PSA 84.71, QED 0.36
Compound (SMILES): COCCCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(OC)cc2n1
InChIKey: XVNBMDOWFCZARV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 408.38, ALogP 3.75, HBA 6, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CCl)o3)[C@H]2SC1
InChIKey: LXMSBYPRLHUMJB-QMTHXVAHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Binding affinity to GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 368.8, ALogP 1.56, HBA 5, HBD 2, PSA 99.85, QED 0.6
Compound (SMILES): C[C@H]1NC(=O)c2cc(C(=N)N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GVLRCXVPKHTHFV-IMAQRSJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 962.11, ALogP -0.7, HBA 11, HBD 14, PSA 373.93, QED 0.04
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCC(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)nc12
InChIKey: ZTPRZKJMDHCLHA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 560.5, ALogP 7.55, HBA 7, HBD 1, PSA 88.69, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: MGVJRGIVIPARGJ-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3367.85
Compound (SMILES): C[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: DOIXIVNPHLJHFY-ZETCQYMHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.37, ALogP 2.11, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: CZIOEBQGUSKBAX-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 390.41, ALogP 3.36, HBA 6, HBD 1, PSA 69.77, QED 0.87
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)s1)NO
InChIKey: LOICNVZENYUFMJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 347.44, ALogP 3, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): COc1c(F)cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F
InChIKey: UFEKXQUEHFRBOH-AUUYWEPGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.49, ALogP 4.27, HBA 5, HBD 2, PSA 100.21, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCN(C)CC2)nc1OC
InChIKey: POVOGFKHGHWHBV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human UCHL3 incubated for 1 hr
Measurement: IC50 = 282000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 276.34, ALogP 0.97, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: BDCXGEHPPAARBP-PGRDOPGGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2540.97 nM (pChEMBL 5.590000152587891)
Descriptors: MW 568.1, ALogP 3.9, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ncc[nH]3)nn2)[C@H]1O
InChIKey: ACJZLMMXEBUJIX-RUCLQGLUSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 458.33, ALogP 1.75, HBA 9, HBD 4, PSA 129.31, QED 0.46
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: QVRUXHOLJQWSRU-VTXHGZHVSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 588.63, ALogP 5.86, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: LLXLLGJJXOHBLG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cells using pNP-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 35 mins by microplate reader analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.51, ALogP 4.75, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIKey: YDCTYUJPLMLUQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.22, ALogP 5.3, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: LURIXNGDQBWDKK-UTLUCORTSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.35, ALogP -0.4, HBA 6, HBD 3, PSA 121.02, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: NSLQDVBMSOJHFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 437.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.05, ALogP 2.91, HBA 6, HBD 2, PSA 95.74, QED 0.61
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: YPCDPPPMOWHTLW-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 500 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 457.51, ALogP 3.14, HBA 9, HBD 2, PSA 136.31, QED 0.47
Compound (SMILES): Cc1ccc(CNc2nc(NCC(N)c3ccccc3)nc3c2cnn3C)cc1Cl
InChIKey: SDBJTDXQGOKZRZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 421.94, ALogP 4.05, HBA 7, HBD 3, PSA 93.68, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(SC)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: KMBYCRRMFLQKOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 661.82, ALogP 5.41, HBA 12, HBD 2, PSA 111.64, QED 0.17
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCC3COc4ccccc4O3)cc2O1
InChIKey: MLAWMUUFBMETJT-MYJWUSKBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.47, ALogP 2.6, HBA 7, HBD 2, PSA 86.25, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2ccnc(-n3ccnc3)n2)CC1
InChIKey: QEJGXNPREYJPFV-HAQNSBGRSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.35, ALogP 1.35, HBA 6, HBD 1, PSA 81.93, QED 0.92
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)c(-c3ccc(N)cc3C)nn4C)ccc2C)cc1
InChIKey: QMIQDDJVGIKUJA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.63, ALogP 5.3, HBA 6, HBD 4, PSA 131.14, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: INGKHHFPXXEXKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 285.39, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): C[C@H](NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: DMTXVXQTQRVQHI-PQLWCLRVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.46, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZPKSRLSDLZMHEP-WUFINQPMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 595.62, ALogP 5.02, HBA 5, HBD 1, PSA 50.26, QED 0.38
Compound (SMILES): CCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: XIPOFQVPXAIRQK-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.41, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): Cc1cc(CCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QLFOPQXYMACIFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 478.47, ALogP 4.58, HBA 4, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: JLNKZAOURVXTHS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.83, ALogP 4.26, HBA 5, HBD 4, PSA 103.35, QED 0.51
Compound (SMILES): CN(C)CCNC(=O)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XQVDBOSCUDRTCQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 483.52, ALogP 4.01, HBA 7, HBD 2, PSA 88.61, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1OC(F)(F)F)c1ccccc1O
InChIKey: SELUQTHNKWKTQN-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.15, ALogP 4.95, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: NTHVKLPCWOSMAK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [1251][D-Trp6]-LH-RH from human GnRH-R expressed in Chem-1 cells incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 621.67, ALogP 4.3, HBA 10, HBD 2, PSA 123.38, QED 0.24
Compound (SMILES): COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)cc1F
InChIKey: PIFXSVGCYBHXHR-SQJMNOBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 546.53, ALogP 2.73, HBA 10, HBD 3, PSA 141.23, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-SSEXGKCCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(F)c1
InChIKey: SSAHBSKKFDEUKB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 551.58, ALogP 3.38, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)noc1-2
InChIKey: XAGYXKQSLBBSDU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.48, ALogP 4.03, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(-c3nnc(C(F)F)o3)cc2)cc1
InChIKey: LQSASOPUMFYENN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.55, ALogP 4.7, HBA 6, HBD 1, PSA 91.57, QED 0.33
Compound (SMILES): COc1ccc(-c2csc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1[N+](=O)[O-]
InChIKey: SYCXBQAQIYRSEV-XNBWIAOKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled plasmid DNA as substrate
Measurement: IC50 = 67280 nM (pChEMBL 4.170000076293945)
Descriptors: MW 640.65, ALogP 2.1, HBA 15, HBD 2, PSA 203.75, QED 0.13
Compound (SMILES): CNc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: DXOYYFQRTPZDDN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 366.3, ALogP 2.42, HBA 8, HBD 1, PSA 86.98, QED 0.69
Compound (SMILES): Cc1c2ccc(N(C)c3cc(C(F)(F)F)nc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C
InChIKey: NHXPKWBZZUXBEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 614.59, ALogP 5.43, HBA 9, HBD 4, PSA 159.74, QED 0.19
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(C2CCOCC2)n1
InChIKey: CFJJIRCSCARUHB-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.44, ALogP 2.57, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: USXCTFPNDXZZAX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 20.26 nM (pChEMBL 7.690000057220459)
Descriptors: MW 627.63, ALogP 5.5, HBA 8, HBD 2, PSA 115.44, QED 0.26
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: CSLFIHDRJSTULR-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 439.55, ALogP 5.57, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCN(CCN)CC2)cc1
InChIKey: GXQCPNJIPNRLOZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.68, ALogP 3.7, HBA 8, HBD 2, PSA 89.23, QED 0.38
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: WKLSEGSBQLBLSE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 589.72, ALogP 5.22, HBA 8, HBD 1, PSA 99, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1-c1nc2ccccc2[nH]1
InChIKey: MFCMQBKWVQIEDX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 6.03, HBA 7, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): COc1cc(COc2ccc(-c3noc(-c4ccc5[nH]ncc5c4)n3)cc2)cc(OC)c1OC
InChIKey: MMVVUYZEFSZMKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Pichia pastoris assessed as inhibition constant using MMTP as substrate by Morrison equation based UV-Visible spectrophotometric analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.47, ALogP 4.88, HBA 8, HBD 1, PSA 104.52, QED 0.35
Compound (SMILES): S=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1c[nH]c2ccccc12
InChIKey: YHMQNOUAEWRSMB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.62, ALogP 5.77, HBA 3, HBD 4, PSA 64.77, QED 0.22
Compound (SMILES): C[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FBURYRMHEHTVED-DTJUADOXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): Cc1ccc(-c2cncc(-c3ccc(C#N)c(F)c3)n2)cc1
InChIKey: CETRVCUMXXMKKL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 289.31, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccccc3O)O2)nc(N2CCOCC2)n1
InChIKey: ALAORUOMJVONKU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 445.48, ALogP 2.58, HBA 10, HBD 3, PSA 131.01, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: KCHMTPHYMJFNEW-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCCC1
InChIKey: XKIKDFIXLTWCTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7512 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.4, ALogP 3.41, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCC[C@H](N)C4)n3)cc2)COC1
InChIKey: CCOYASJPVBKQRE-AWEZNQCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 627.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.47, ALogP 3.58, HBA 7, HBD 2, PSA 85.53, QED 0.71
Compound (SMILES): CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C(F)(F)F)cc5)cc34)C2)cc1
InChIKey: DBSWYQCSXRNOMX-GOSISDBHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.59, ALogP 5.09, HBA 7, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: PNMOBYJSLJRIMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 5353 nM (pChEMBL 5.269999980926514)
Descriptors: MW 631.64, ALogP 7.8, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): CCOC(=O)Cn1nc(Cc2ccccc2Cl)oc1=O
InChIKey: VOEOYYHTDHZDST-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release pretreated for 4 hrs with LPS followed by incubation with compound for 1 hr and later treated with ATP for 1.5 hrs by ELISA
Measurement: IC50 = 16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 296.71, ALogP 1.64, HBA 6, HBD 0, PSA 74.33, QED 0.78
Compound (SMILES): C=C(C)C(O)CC/C(C)=C\Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-DHDCSXOGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): COc1cccc2sc3nncn3c12
InChIKey: GAZBYHNTJJLBRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: BJYVOMOHKUGEAT-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 389.38, ALogP 2.73, HBA 4, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AZQJBDNDDDGKPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCh as substrate incubated for 5 mins by Ellmans method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.61, ALogP 4.98, HBA 4, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(-c2ccnc3nc[nH]c23)ccc1F
InChIKey: JYQMWQZNAOMDOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 321.36, ALogP 3.78, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-OBKDMQGPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: VBACXRLOMHPKDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.62
Compound (SMILES): COC(=O)C(Cc1cccc(C)c1I)NC(=O)CNCc1ccccc1
InChIKey: NZBBQRXCYMXAEL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.32, ALogP 2.59, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CN(C)Cc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(CCc4ccc(Cl)c(Cl)c4)c3n2)c1
InChIKey: QUXYZBGYVPTOLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki >= 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.38, ALogP 3.5, HBA 6, HBD 2, PSA 109.9, QED 0.42
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JOULTWATRYWKHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.52, ALogP 4.64, HBA 4, HBD 1, PSA 87.15, QED 0.64
Compound (SMILES): Cn1ncc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: OVCGZYQGQZKDFH-BETUJISGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 58.49 nM (pChEMBL 7.230000019073486)
Descriptors: MW 433.44, ALogP 3.17, HBA 8, HBD 3, PSA 110.75, QED 0.58