lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)nc1
InChIKey: YDHNVOCAWONJTO-NSHDSACASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8516 nM (pChEMBL 5.070000171661377)
Descriptors: MW 463.87, ALogP 2.8, HBA 5, HBD 3, PSA 117.42, QED 0.64
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIKey: QOIKDVCHQYXCQL-GASCZTMLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.47, ALogP 2.76, HBA 7, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: ULYBTXJNQXAQFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 418.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.7, QED 0.45
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JXCUFSUBAFSBJL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 286.42 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.62, ALogP 4.5, HBA 7, HBD 1, PSA 93.89, QED 0.38
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-QVYJARAXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: KSDJMCCCOMZTOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1I
InChIKey: WDBIGXAHVZDOHO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR 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 450.28, ALogP 2.37, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccc(F)cc3)c(CCNC(C)=O)c2c1
InChIKey: QLGAOQBGGDUACO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Partial agonist activity at human melatonin MT1 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 3.08, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccco2)nnc1N
InChIKey: MUWVADGBLNVINA-JTQLQIEISA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4cccnc4Cl)sc23)cc1
InChIKey: GRYWYIJUYCGWKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins at 38 degC followed by incubation for 3 mins at 46 degC and later for 3 mins at room temperature and later treated with EA-3 reagent for 60 mins by InCELL Pulse thermal stabilisation assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: OHQOGIWNBYQPBT-GRRBOJRFSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon 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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 3426.92
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIKey: DNMKCAAHTWLJHQ-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-well polypropylene plates, in a total volume of 60 μL of 50 mM potassium phosphate buffer pH 7.4, containing a final concentration of 100 μM 2-oleoylglycerol, 15 μM oleoyl-coenzyme A and 0.0013 μg/μL human or mouse MGAT-2 or 0.0026 μg/μL rat recombinant MGAT-2 membranes expressed in Sf9 cells. Assay plates were run through a fully automated robotics system and shaken for 5 seconds every minute for a total 10 minutes. The reactions were then quenched with 120 μL of ice cold methanol containing 1 μg/mL 1,2-distearoyl-rac-glycerol as the internal standard. Plates were shaken for 2 minutes and spun down to remove protein precipitation. After the spin, samples were transferred to LC/MS compatible PCR plates. For LC/MS analysis, a ThermoFisher Surveyor pump, utilizing a Waters SYMMETRY C8, 50×2.1 mm column, was used for the chromatography of enzyme products. The buffer system consists of 0.1% formic acid in water with a mobile phase consisting 0.1% formic acid in methanol. The shallow gradient is 90-100% mobile phase in 0.2 min with a total run time of 2.3 min. The first 0.5 minutes of each injection was diverted to waste to eliminate the presence of phosphate buffer in the enzymatic reaction. The column was run at 0.6 mL/min and a temperature of 65° C. Mass spectrometry analysis of the samples was performed on a ThermoFisher Quantum Triple quad utilizing APCI (+) as the mode of ionization. Data was acquired in Single Ion Monitoring (SIM) mode analyzing Diolein=m/z 603.6 (PRODUCT) and 1,2-distearoyl-rac-glycerol (IS)=m/z 607.6. The ratio of Diolein to internal standard (Peak Area Ratio) is utilized to calculate IC50 values.
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.44, ALogP 4.51, HBA 6, HBD 2, PSA 105.68, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CC[C@H](C#CC(=O)N2CCC[C@@H](c3ccc(Cl)c(Cl)c3)C2)C1
InChIKey: OUPVMVHXMWBFDP-GOEBONIOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.37, ALogP 2.98, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc3ccccc3c2)=C1C
InChIKey: SIXOCHCUFIXNLV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.96, ALogP 5.47, HBA 4, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: KFBFVOHAXJMGQZ-AWEZNQCLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.47, ALogP 2.21, HBA 7, HBD 0, PSA 81.29, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc5c4oc4ccccc45)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZAJKUNDNLWGYKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 638.12, ALogP 8.49, HBA 8, HBD 2, PSA 110.98, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: YXGFORNSISLTTB-DZKIICNBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.54, ALogP 0.68, HBA 5, HBD 4, PSA 130.39, QED 0.37
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CCC(=O)N3CCOCC3)CC2)n1
InChIKey: MKEDWZMIOHPVSV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measured for 15 seconds by whole cell patch clamp assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.72
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1C
InChIKey: KYDKYDIBYWCBDN-CJMVGXJBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.45, ALogP 2.99, HBA 4, HBD 2, PSA 69.72, QED 0.78
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(F)c5)cc24)CCCCC3)C1
InChIKey: CIPXVERBJHHRSR-LMOVPXPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 2248 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.48, ALogP 4.24, HBA 4, HBD 1, PSA 55.04, QED 0.54
Compound (SMILES): O=C(NCc1cn2cc(CNCCCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: HHPLBHBWTZZXCX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 in human MOLM-13 cells assessed as reduction in m6A methylation level measured by NanoDrop spectrophotomery analysis
Measurement: IC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.55, ALogP 2.99, HBA 7, HBD 2, PSA 92.8, QED 0.33
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: HKDOASHONDCKDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.95, ALogP 4.49, HBA 5, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: VWUOWUZLQDJSCV-FQEVSTJZSA-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 472.62, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1OCCc1cn(-c2ccc(-c3c(Cl)cccc3Cl)cc2)c2ccc(-c3ccc(F)cc3)cc12
InChIKey: ITDFMPUKGDSVPP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 in human Huh-7 cells assessed as down regulation of m6A RNA level at 2 uM incubated for 72 hrs by colorimetric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 596.49, ALogP 9.73, HBA 3, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccccc3C(F)(F)F)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KPRBCJLTXNSTAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CCC(c4ccc(C(C)(C)N)cn4)C3)nc21
InChIKey: CFOMISHMTSXQNH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.52, ALogP 3.51, HBA 8, HBD 2, PSA 117.24, QED 0.52
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: PLDNUFBTCRIUAF-IVLDPLOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 2 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 2482.83
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)cc1OC
InChIKey: SEWKTWJOFMCKCB-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 591.74, ALogP 4.62, HBA 10, HBD 3, PSA 136.11, QED 0.25
Compound (SMILES): O=c1[nH]cnc2ccc(N3C[C@H]4CCCC[C@H]4C3)cc12
InChIKey: JIQMXMLJZJXYBT-TXEJJXNPSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 269.35, ALogP 2.55, HBA 3, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): CN1CCC2(CC1)CC(NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: VDJFUWZMISVQGO-PXNMLYILSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.51, ALogP 2.59, HBA 6, HBD 2, PSA 69.62, QED 0.78
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: DPUJGORMIRYLGB-QLUCNORFSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon 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 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 3367.85
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3c[nH]c4ccccc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIKey: XSXNRFDNBGIHDA-OHUWEZGZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human HPAF-II cells assessed as reduction in ERK phosphorylation by Western blot analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 593.71, ALogP 4.96, HBA 7, HBD 3, PSA 109.31, QED 0.28
Compound (SMILES): Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIKey: XYJKIUDOTQKQBQ-CYBMUJFWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha Secretion Assay: Monocytic THP-1 cells were maintained according to providers' instructions in RPMI media as described above. Undifferentiated cells were plated at 50,000 cells per well in a 384-well flat-bottom cell culture plates (Greiner, #781986), and allowed to rest overnight. Experimental compounds were prepared and added as described above. TNF-α secretion was triggered by the addition of either 1 μg/mL LPS (Sigma, #L4391) or 100 ng/mL Pam3CSK4 (Invivogen, #tlrl-pms) depending on the experiment, and cells were incubated for 3 hours. 10 μL supernatant was removed, and TNF-α levels were monitored using an HTRF assay (CisBio, #62TNFPEC) according to manufacturers' instructions.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 3.68, HBA 5, HBD 2, PSA 61.28, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-MVBWODGOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CC1CCOC1
InChIKey: WIQGAIWGOIZJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta 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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 355.35, ALogP 0.63, HBA 7, HBD 3, PSA 136.12, QED 0.63
Compound (SMILES): C[C@H]1NC(=O)c2cc(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: YBKZXQIAHZXKIW-IMAQRSJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R 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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 935.08, ALogP -0.4, HBA 11, HBD 13, PSA 350.08, QED 0.03
Compound (SMILES): N#Cc1ccc(-c2cncc(C(F)(F)F)c2)cc1F
InChIKey: GRYUJUBIRKJUDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 266.2, ALogP 3.78, HBA 2, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: RWQZPKYWDSUSTB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo4-AM based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.16, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)cc1
InChIKey: BYQLOPDFWVASHS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 489.62, ALogP 4.39, HBA 8, HBD 4, PSA 103.44, QED 0.22
Compound (SMILES): COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: KICWUCVHRSAASF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged HDAC6 UBD (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli BirA assessed as dissociation constant by SPR analysis
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 443.89, ALogP 2.73, HBA 6, HBD 1, PSA 101.73, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: XWKMAYATWHDBJP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCOCCN)c3)oc12
InChIKey: QZLRMDUBKSOAMN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 50 mins by EROD assay
Measurement: IC50 = 1844.33 nM (pChEMBL 5.730000019073486)
Descriptors: MW 527.55, ALogP 4.15, HBA 9, HBD 1, PSA 111.61, QED 0.2
Compound (SMILES): CC(C)C[C@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-KXQKXUNCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): Nc1cc2cccc(F)c2c(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIKey: LYDXJKYVKDPEOE-XWRDYELXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 610.08, ALogP 5.25, HBA 8, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CCOc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIKey: LIZGTJPPOJGDHW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 in LKB1 null human A-427 cells assessed as inhibition of AMPK phosphorylation preincubated for 4 hrs followed by calcium ionophore stimulation and measured after 30 mins by HTRF method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.43, ALogP 5.05, HBA 4, HBD 1, PSA 72.31, QED 0.69
Compound (SMILES): COc1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4ccc(F)c(C)c4)[nH]c(=O)c23)cc1
InChIKey: SDNJCCVGVQBNKQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.48, ALogP 4.07, HBA 5, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: NMYGYOKYQBENRX-RTBURBONSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.55, ALogP 4.63, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Br)[nH]c12
InChIKey: FNXKUVSFZIJUJO-MARJHAEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: UBUJLBVNZCRWPX-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncn(C4CCCCC4)c3n2)nc1
InChIKey: PYPZDIPJTZEVBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.67, ALogP 5.19, HBA 9, HBD 3, PSA 131.06, QED 0.3
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccn3)nn2C(=O)C(C)(C)C)cc1
InChIKey: VIDTVJXJNNXQMK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 365.44, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ccc(C(C)(C)O)cn4)C3)nc21
InChIKey: PJNTVXVTALKCEH-JOCQHMNTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at Adenosine A2a receptor (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 404.47, ALogP 3.15, HBA 8, HBD 2, PSA 111.45, QED 0.54
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: UCADOYBDKMCAKG-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon 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 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 3367.85
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: UCOBNZKGAQWMGD-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Competitive binding affinity to N-terminal Nluc-tagged mouse succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 457.57, ALogP 4.29, HBA 4, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CCO)c2)cc(C(F)(F)F)c1C#N
InChIKey: XQLXRFDLUONQPN-JTQLQIEISA-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 = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.33, ALogP 2.43, HBA 6, HBD 1, PSA 77.97, QED 0.92
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nnsc3c2)C(=O)N1C
InChIKey: JKUDSDIXIGYMFG-ATDKOCKZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.48, ALogP 2.51, HBA 7, HBD 1, PSA 79.71, QED 0.79
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1ccc(C(=O)NO)nc1
InChIKey: USXBFTGGZAUGDB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifluoroacetyl)-AMC) as substrate
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.34, ALogP 2.54, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cccs1
InChIKey: FPZWIAWLWFCTCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta 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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.36, ALogP 1.64, HBA 7, HBD 3, PSA 126.89, QED 0.52
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(O)c1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: KXTAITOAHXONFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.61, ALogP 7.19, HBA 10, HBD 2, PSA 121.14, QED 0.13
Compound (SMILES): Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1
InChIKey: DQULNTWGBBNZSC-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to N-terminal hexa-histidine tagged TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as dissociation constant at 60 uM by ITC assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WFZZNCLVAMEKNX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 501.56, ALogP 4.14, HBA 8, HBD 1, PSA 103.54, QED 0.4
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCc6ccc(C(=O)NO)cc6)cc5)nn4)c3)s2)n1
InChIKey: CWFYNKHVKIJDDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1247.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NFQUTFRPWQDRIQ-BJLQDIEVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.63, ALogP 2.91, HBA 6, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCCC1
InChIKey: WXJJBMBMIHWXNC-UZQMFHLOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.61, ALogP 4.82, HBA 6, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: JMHAEPDWKOSCPH-RYUVBPIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current by plate-based planar patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.59, ALogP 4.4, HBA 5, HBD 3, PSA 90.48, QED 0.34
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)COCCN)c3)oc12
InChIKey: RFMBBAYMRBITAH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 50 mins by EROD assay
Measurement: IC50 = 1598.33 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.49, ALogP 3.69, HBA 8, HBD 2, PSA 122.25, QED 0.27
Compound (SMILES): CCCN1CCCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: GYISSNTWJQZCHG-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human CatD using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 571.76, ALogP 5.11, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1
InChIKey: UNBNKYSPLOMIOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.43, ALogP 3.42, HBA 7, HBD 1, PSA 74.33, QED 0.56
Compound (SMILES): CC(C)(C)COC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: NTNAJQLHWXFJIE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)ccc1-c1cccc2ccccc12
InChIKey: BBWCYBPTZKUWMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 100.8 nM (pChEMBL 7)
Descriptors: MW 373.48, ALogP 5.13, HBA 2, HBD 1, PSA 60.16, QED 0.54
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)Nc1ccccc1
InChIKey: OEBGBUHJAIQOPQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 194.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): Cc1cccc2c1sc1nncn12
InChIKey: PRASIOLBYQWYHP-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: KYTFUEKZQZLJCC-AWEZNQCLSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.86, ALogP 3.96, HBA 5, HBD 1, PSA 78.16, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)CC1c1ccc(Cl)cc1
InChIKey: WGUSZQLBSPQOKK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 293.75, ALogP 2.73, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: XYWIPYBIIRTJMM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 592.94, ALogP 4.6, HBA 8, HBD 2, PSA 134.13, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: DUBHPLWTLUVGNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of GST-tagged human full-length recombinant TBK1 incubated for 1 hr in presence of ATP by Z'-Lyte based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 424.46, ALogP 3.79, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccc(CN6CCCC6)cc5)cccc34)CC2)s1
InChIKey: FINLZXGGJMWFEX-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 664.86, ALogP 4.64, HBA 11, HBD 2, PSA 132.89, QED 0.25
Compound (SMILES): CC1C(=O)N(C)C=Cc2ccc(OCCCCCOc3ccc4c(c3)C(C)C(=O)N(C)C=C4)cc21
InChIKey: MVFSPWDFTGUICO-UHFFFAOYSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.6, ALogP 5.41, HBA 4, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CCC3(F)F)cnn12
InChIKey: UXPODORXXFPCRS-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 484.44, ALogP 2.73, HBA 9, HBD 3, PSA 118.24, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ncccc34)cc2)s1
InChIKey: BQLJBTHPQRDMLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 366.47, ALogP 4.28, HBA 4, HBD 1, PSA 73.05, QED 0.59
Compound (SMILES): CC(=O)Nc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: VWNRJPNXHGIHRN-WGOHONABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 31.04 nM (pChEMBL 7.510000228881836)
Descriptors: MW 542.64, ALogP 3.19, HBA 6, HBD 5, PSA 126.92, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cc1
InChIKey: MAQVPHXDRFQEOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 673.65, ALogP 4.63, HBA 11, HBD 2, PSA 132.61, QED 0.17