lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RDDXIDPAWAFIMB-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 519.58, ALogP 2.4, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin) using [3H]-cAMP as substrate incubated for 1 hr by SPA assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIKey: NXXBDYHMHHINFC-YVEFUNNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Substrate competitive inhibition of human PRMT5/MEP50 complex preincubated for 30 mins with [3H]SAM followed by incubation with 1 uM histone H4 (1 to 21) peptide for 2.5 hrs by radioactive flash plate based scintillation counting analysis
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 409.52, ALogP 3.52, HBA 6, HBD 2, PSA 101.21, QED 0.63
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 3132 nM (pChEMBL 5.5)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
InChIKey: XZJTXLBTECDTKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.74
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): COc1cc([S+]([O-])C(F)F)c(OC)cc1CCN.Cl
InChIKey: RWURGGHAYKQBKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 279.31, ALogP 1.54, HBA 4, HBD 1, PSA 67.54, QED 0.8
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QHXULIILOQCKTQ-NDWCYBODSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1162.41
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): O=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SYSIOUCDPFMVIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in permeabilized HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 321.77, ALogP 1.92, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CCERCNNVCGSWLY-YBVCECKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in lysed HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MFUCEAAUMRNNAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.4, ALogP 1.05, HBA 6, HBD 2, PSA 142.69, QED 0.6
Compound (SMILES): COc1cc(SCCC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: GCOUXUZPHCLXJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 309.35, ALogP 3.25, HBA 4, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): Cc1cccc(F)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: IUTHEOCJFAFDRT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 497.54, ALogP 6.76, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UWUFZBBTPNPUEY-NDWCYBODSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1204.45
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length recombinant human cGAS expressed in Escherichia coli BL21 (DE3) incubated for 7 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): COc1cc(S(=O)(=O)C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: ZEKSHZPTKVTANE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 313.3, ALogP 1.5, HBA 5, HBD 1, PSA 78.62, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: ORIYXJMMWOOZBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.46, ALogP 1.86, HBA 7, HBD 1, PSA 112.07, QED 0.63
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: VRWGJEGSNQCDOR-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 507.57, ALogP 2.47, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 3169 nM (pChEMBL 5.5)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-ZUENRTTQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1219.42
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIKey: ULCIVHLQFMURQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length ABL1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.5, ALogP 3.14, HBA 8, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: ZAEZRHQAXNPZLN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant wild type human GluN1/GluN2B receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -40 mV holding potential by electrophysiology assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C1
InChIKey: KMTYDGYYZOIXRG-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 477.96, ALogP 2.72, HBA 7, HBD 2, PSA 111.07, QED 0.43
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RUUWTDVRBGAQCD-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.55, ALogP 1.77, HBA 8, HBD 2, PSA 120.3, QED 0.4
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RDDXIDPAWAFIMB-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 519.58, ALogP 2.4, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIKey: NXXBDYHMHHINFC-YVEFUNNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 complex (unknown origin) preincubated with enzyme for 2 hrs in spin columns followed by incubation with histone H4 (1 to 21) peptide and SAM for 5 hrs followed by incubation in flashplate for 1 hr by spin column/FlashPlate based scintillation counting analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 409.52, ALogP 3.52, HBA 6, HBD 2, PSA 101.21, QED 0.63
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
InChIKey: XZJTXLBTECDTKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.74
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Terminal nucleotidyltransferase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NDF8
Assay: Inhibition of recombinant human PAPD5 expressed in Escherichia coli BL21 (DE3) using 5'-GCCUUUCAUCUC UAACUGCGAAAAAAAAAA-3' as RNA substrate incubated for 3 hrs in presence of ATP by ATP depletion based kinase-glo luminescent assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MFUCEAAUMRNNAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 388.4, ALogP 1.05, HBA 6, HBD 2, PSA 142.69, QED 0.6
Compound (SMILES): Cc1cccc(F)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: IUTHEOCJFAFDRT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.54, ALogP 6.76, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 14.18 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: ORIYXJMMWOOZBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.46, ALogP 1.86, HBA 7, HBD 1, PSA 112.07, QED 0.63
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: VRWGJEGSNQCDOR-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 507.57, ALogP 2.47, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIKey: ULCIVHLQFMURQB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of full length FGFR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 459.5, ALogP 3.14, HBA 8, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RUUWTDVRBGAQCD-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 475.55, ALogP 1.77, HBA 8, HBD 2, PSA 120.3, QED 0.4
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RDDXIDPAWAFIMB-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: FGFR2 Kinase Assay: Small molecule inhibition of FGFR2 kinase activity was evaluated using a fluorescence-based microfluidic mobility shift assay. FGFR2 catalyzes the production of ADP from ATP during phosphoryl transfer to the substrate peptide, FLPeptide30 (5-FAM-KKKKEEIYFFFCONH2) (Perkin Elmer, 760430). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product were measured and the ratio of these values used to generate % conversion of substrate to product by the LabChip EZ reader (Perkin Elmer). Wild type FGFR2 (Carna Bioscience, 08-134) at 0.06 nM was prepared with 1.5 μM substrate, 10 mM MgCl and 100 μM ATP in a butler containing 50 nM HEPES, 1 mM EGTA, 0.01% Brij-35, 0.05% BSA, and 2 mM DTT prior to addition of compounds in DMSO and incubation for 80 minutes at room temperature. The reaction was terminated by addition of 0.5 MEDIA. IC50 values were calculated using the inhibition of conversion ratio using Dotniatics Knowledge Solutions Studies curve fitting (Dotmatics, Bishops Stortford, UK, CM23).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.58, ALogP 2.4, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
InChIKey: XZJTXLBTECDTKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.74
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Terminal nucleotidyltransferase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XG87
Assay: Inhibition of recombinant human PAPD7 expressed in Escherichia coli BL21 (DE3) using 5'-GCCUUUCAUCUC UAACUGCGAAAAAAAAAA-3' as RNA substrate incubated for 3 hrs in presence of ATP by ATP depletion based kinase-glo luminescent assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1e (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MFUCEAAUMRNNAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 388.4, ALogP 1.05, HBA 6, HBD 2, PSA 142.69, QED 0.6
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of DYRK3 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 17.48 nM (pChEMBL 7.760000228881836)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: ORIYXJMMWOOZBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 3936 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.46, ALogP 1.86, HBA 7, HBD 1, PSA 112.07, QED 0.63
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: VRWGJEGSNQCDOR-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: FGFR2 Kinase Assay: Small molecule inhibition of FGFR2 kinase activity was evaluated using a fluorescence-based microfluidic mobility shift assay. FGFR2 catalyzes the production of ADP from ATP during phosphoryl transfer to the substrate peptide, FLPeptide30 (5-FAM-KKKKEEIYFFFCONH2) (Perkin Elmer, 760430). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product were measured and the ratio of these values used to generate % conversion of substrate to product by the LabChip EZ reader (Perkin Elmer). Wild type FGFR2 (Carna Bioscience, 08-134) at 0.06 nM was prepared with 1.5 μM substrate, 10 mM MgCl and 100 μM ATP in a butler containing 50 nM HEPES, 1 mM EGTA, 0.01% Brij-35, 0.05% BSA, and 2 mM DTT prior to addition of compounds in DMSO and incubation for 80 minutes at room temperature. The reaction was terminated by addition of 0.5 MEDIA. IC50 values were calculated using the inhibition of conversion ratio using Dotniatics Knowledge Solutions Studies curve fitting (Dotmatics, Bishops Stortford, UK, CM23).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.57, ALogP 2.47, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIKey: ULCIVHLQFMURQB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of full length FLT1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K9 tracer by NanoBRET assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 459.5, ALogP 3.14, HBA 8, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of VMAT-2 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of FES (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of DYRK4 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 401.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human OVCAR-3 cells assessed as reduction in nucleophosmin phosphorylation at T199 residue incubated for 30 mins by In-cell western assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 38.91 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 38.91 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A in human HEK293T cells expressing human Tau P301L mutant assessed as downregulation of Tau phosphorylation at Thr212 residue incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 11.36 nM (pChEMBL 7.949999809265137)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A in human SH-SY5Y cells expressing human Tau P301L mutant assessed as downregulation of Tau phosphorylation at Thr212 residue incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 16.99 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCC[C@H](C)[C@@H]2c2ccccc2)c1
InChIKey: CUDIKPHGNNXSIE-MAUKXSAKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCNC(=O)c2ccccc2CN3)CCNCC1
InChIKey: HXEWDPLWMXRCAA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 462.6, ALogP 3.17, HBA 8, HBD 4, PSA 108.27, QED 0.44
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(-c3cccnc3)nc21
InChIKey: OSIQEILYTOCUHB-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.49, ALogP 2.99, HBA 10, HBD 2, PSA 125.25, QED 0.42
Compound (SMILES): CC1(CNc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CNC1
InChIKey: KFIMNHWHBJDDKJ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.5, ALogP 4.11, HBA 6, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)c1
InChIKey: QTEUKKSXBURGBJ-KBXCAEBGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CNC1
InChIKey: GLOFAMHSVMGLKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.58, ALogP 3.81, HBA 8, HBD 3, PSA 88.4, QED 0.54
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCN(C)CC1
InChIKey: IWTCFRYCJSOPDP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.66, ALogP 4.94, HBA 8, HBD 2, PSA 79.61, QED 0.51
Compound (SMILES): C[C@@H](CN)Nc1nc(-c2c[nH]c3c(P(C)(C)=O)c(C#N)ccc23)c2sccc2n1
InChIKey: JUTPXYDDNXBENH-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.47, ALogP 3.72, HBA 7, HBD 3, PSA 120.48, QED 0.42