lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c1
InChIKey: GKYACUAIJLXSDB-YGCWAPBFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 703.87, ALogP 7.7, HBA 9, HBD 0, PSA 101.99, QED 0.15
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cccc(C(F)(F)F)c2)o1
InChIKey: YVMOMWXCFUSTCG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.32, ALogP 5.04, HBA 3, HBD 1, PSA 63.33, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)cc2)CC1
InChIKey: KXWJHAJGDMNFNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)c(F)c4)CC3)noc2c1
InChIKey: GSRZQXGOVFSDAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 312.3 nM (pChEMBL 6.5)
Descriptors: MW 469.58, ALogP 5.74, HBA 5, HBD 0, PSA 41.74, QED 0.39
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: DQZFFYCUWOXXBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 9483 nM (pChEMBL 5.019999980926514)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ATMSTELHXVEGAU-HGUOCSJCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in HEK293 cells assessed as inhibition of GLP1-induced cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2973.28
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC1CCCCC1
InChIKey: HINPSJCWPJZPIN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 338.48, ALogP 1.91, HBA 4, HBD 4, PSA 118.42, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: HXKGUKFZYCIHDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 399.39, ALogP 2.57, HBA 4, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: ZAIDJPKYLGBLQG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 823, ALogP 11.14, HBA 8, HBD 0, PSA 88.76, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: AOCZTOCUQOZJKJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 586.64, ALogP 4.7, HBA 8, HBD 2, PSA 137.4, QED 0.27
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NC1CCc2nc(N)sc2C1
InChIKey: FZTHGRYFMPGYHV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 338.48, ALogP 1.78, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCCCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JCXHJZJTKTWCDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 479.99, ALogP 5.14, HBA 6, HBD 1, PSA 88.08, QED 0.4
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccc(Cl)cc3)CC2)n1
InChIKey: NGMWQPTYGHLYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 555.06, ALogP 2.57, HBA 10, HBD 1, PSA 132.36, QED 0.35
Compound (SMILES): Cc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)=C(Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PWDKMZIHBQJCLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 128.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.96, ALogP 3.78, HBA 5, HBD 2, PSA 109.57, QED 0.52
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3C4CCC3CN(c3ncc(C(=O)NO)cn3)C4)c2cc1OC
InChIKey: LKTCVHZKOSVIIY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.61, ALogP 4.3, HBA 10, HBD 3, PSA 134.87, QED 0.22
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)c1
InChIKey: UWFRQVUMZSOHBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.46, ALogP 3.2, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCC/C=C/c1cccc-2c1
InChIKey: COLQOIDCTMUDMA-VRPUFIDTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 573.78, ALogP 5.82, HBA 5, HBD 3, PSA 107.19, QED 0.29
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): CCN(CC)Cc1ccc(CNC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIKey: VNHUAHFVZMNTCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 421.57, ALogP 4.77, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): N#Cc1cnc(NC(=O)CC(=O)O)s1
InChIKey: PURXRLNBHHPQCM-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 323000 nM (pChEMBL 3.490000009536743)
Descriptors: MW 211.2, ALogP 0.43, HBA 5, HBD 2, PSA 103.08, QED 0.71
Compound (SMILES): COc1cccc(Cn2cnc3ccc(-c4nnc(N)s4)cc32)c1
InChIKey: PUGIUHSACJDLPZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.41, ALogP 3.19, HBA 7, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(Oc3ccc(C(=O)O)cn3)cc2)c1
InChIKey: SAFCEMVSFWTDTF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 793.92, ALogP 6.78, HBA 10, HBD 4, PSA 194.6, QED 0.08
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(Cl)c4Cl)c(Cl)cc32)C1
InChIKey: ZDYGOJVDYLBRAE-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate preincubated for 2 hrs and measured after 2 hrs in presence of SOS1-GppNHp mixture by BODIPY fluorescence based PHERAstar plate reader analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 616.91, ALogP 5.74, HBA 7, HBD 0, PSA 90.09, QED 0.2
Compound (SMILES): CCOP(=O)(CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1)OCC
InChIKey: RLYCEWCQGDKGOQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.1165 nM (pChEMBL 9.930000305175781)
Descriptors: MW 596.05, ALogP 6, HBA 10, HBD 3, PSA 148.61, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: VPRLFTBNSQKUBS-OKNJDGFMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 4112.68
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2ccccc2Cl)CC1
InChIKey: OGYFFFMAROBOJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.83, ALogP 3.57, HBA 3, HBD 2, PSA 64.26, QED 0.74
Compound (SMILES): Cc1cn(C)c(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n1
InChIKey: NBAJUUMIEBLYEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.56, ALogP 2.86, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: ATLFEXOZFSHRMW-INRUPRTJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 685.2, ALogP 4.44, HBA 6, HBD 2, PSA 139, QED 0.21
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(F)cc4F)CC3)cc2[nH]c1=O
InChIKey: RKWUYAPKMXCMHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.44, ALogP 3.69, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2Cc1ccc(Cl)cc1
InChIKey: AZIXKHVFMLMEBG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.9, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1ccco1
InChIKey: CZFMMKNXNCUEMU-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.41, ALogP 1.98, HBA 8, HBD 0, PSA 86.94, QED 0.64
Compound (SMILES): COCCNC(=O)[C@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: QPXXRLGYRSUOAR-HOTGVXAUSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 510.4, ALogP 3.47, HBA 8, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): CCCCCCCc1cc(=O)c2cc(OC)ccc2[nH]1
InChIKey: DNLMHCXOABOKQI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS-R1a (unknown origin)
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.38, ALogP 4.05, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1cc2c(-c3ccncc3)n[nH]c2cc1C(F)(F)F
InChIKey: HKHVSDQNMUSJBV-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.44, ALogP 6, HBA 4, HBD 2, PSA 77.39, QED 0.42
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIKey: MKHOTMVHFYJIAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.01, ALogP 5.27, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CCCCc2ccccc2)C1
InChIKey: CNGLCVWIWAOMLK-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.58, ALogP 3.95, HBA 5, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): O=c1oc2cc(-c3cnc4[nH]ccc4c3)ccc2n1Cc1ccccc1F
InChIKey: OMZFJQKLRDLACF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 359.36, ALogP 4.33, HBA 4, HBD 1, PSA 63.82, QED 0.52
Compound (SMILES): C#Cc1ccnc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
InChIKey: WHGGGFMSJFAYSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.35, ALogP 1.57, HBA 7, HBD 1, PSA 95.4, QED 0.53
Compound (SMILES): O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCN5CCC4C5)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: PMWGLSGYZGTXKW-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 583.52, ALogP 5.22, HBA 8, HBD 1, PSA 94.92, QED 0.38
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NS(=O)(=O)C(C)C)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: RPDZBOWRCGBFAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 638.69, ALogP 6.67, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1Br)c1c(ncn(N)c1=N)O2
InChIKey: NGEFZXVCNJQCQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as a substrate in presence of ATP by luminescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.21, ALogP 2.16, HBA 6, HBD 3, PSA 105.6, QED 0.44
Compound (SMILES): COc1ccc2c(NC3CCN(C)CC3)cc(N3CCCN(C)CC3)nc2c1
InChIKey: OMNCQVAKBJSWKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated peptide/SAM as substrate incubated for 1 hr by AlphaLisa assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 383.54, ALogP 2.89, HBA 6, HBD 1, PSA 43.87, QED 0.88
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)c1
InChIKey: VWIJXNRUNDGWHS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.42, ALogP 4.76, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): Cc1ccc2ccc(N[C@H]3CC[C@H](CNc4ncc(C(F)(F)C(=O)NC5COC5)cn4)CC3)nc2c1Cl
InChIKey: ZXFWVPTUESOISW-RUCARUNLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human G-401 cells assessed as reduction in H3K27 methylation incubated for 48 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 531.01, ALogP 4.68, HBA 7, HBD 3, PSA 101.06, QED 0.39
Compound (SMILES): OC[C@]1(c2c(F)c(F)c(F)c(F)c2F)NC[C@H](O)[C@H]1O
InChIKey: XZLYKPOZRXVJSZ-RJZKCCMJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 299.19, ALogP -0.11, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc(Br)cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: JYACIUPFNMXCKW-SUIOFXLQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 562.43, ALogP 0.61, HBA 11, HBD 5, PSA 185.87, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)ccc32)cc1
InChIKey: GAXVYKWKQSGVIF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 (564 to 958 residues) expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.57, ALogP 5.52, HBA 5, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3Br)c(N)n2)CC1
InChIKey: JIBMPBKGTGARFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.34, ALogP 3.29, HBA 6, HBD 2, PSA 81.06, QED 0.83
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1CNN2C(C)C
InChIKey: WVECETZAGYRDPF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 571.77, ALogP 4.39, HBA 7, HBD 3, PSA 96.6, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCC[C@@H]1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: DRSVJAYRMKMIRY-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 466.02, ALogP 4.23, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CCOc1ccc(/C=C/c2cc(OCC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: ZUXZFCBTVFNOJR-AATRIKPKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells measured by FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.51, ALogP 5.84, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](N(C)C(=O)[C@@H](C)O)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIKey: HLJNAZJEJGPYLH-KBAYOESNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus infected insect cells using KKARFSRFAGSSPSQSSMVAR as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.55, ALogP 2.66, HBA 9, HBD 2, PSA 126.88, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: RGUBECCEVPEUTR-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.39, ALogP 2.18, HBA 8, HBD 4, PSA 156, QED 0.39
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccccc3O)c2)c2c(=O)[nH]cnc21
InChIKey: JACHAMGMXPUFMW-GZTJUZNOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.49, ALogP 3.79, HBA 7, HBD 3, PSA 136.69, QED 0.32
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: WHZMPHRNRCKQEF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 595.77, ALogP 7.51, HBA 6, HBD 1, PSA 90.29, QED 0.15
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: ZJONSYFOVDKINV-UTKZUKDTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): CN(C)CCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(-c3ccncc3)o2)CC1
InChIKey: ALLIMXLDTJFWHR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 487.53, ALogP 4.3, HBA 6, HBD 1, PSA 64.85, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(Oc2ccccc2)cc1
InChIKey: GIGMKDRMAMJVPX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.16
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2nccn2C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: VFAZKJWIROMCEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 553.67, ALogP 4.37, HBA 10, HBD 2, PSA 105.37, QED 0.26
Compound (SMILES): CNC(=O)c1ccc(-c2nc(Cc3c[nH]c4cnccc34)nnc2-c2ccccc2)cc1
InChIKey: BBEBEGWUCRMPRX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.48, ALogP 4.03, HBA 5, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)ncn2)CC1
InChIKey: BMFUIUDLVMJYGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in baculovirus infected Hi-5 insect cells using AcLys-Tyr-Lys(e-acetyl)-AMC as substrate incubated for 24 hrs by enzymatic assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.53, ALogP 2.65, HBA 9, HBD 3, PSA 112.3, QED 0.52
Compound (SMILES): O=C1NC(c2cccc(NCc3ccc(F)cc3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XLIRIXDHTSWQIN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 660.12, ALogP 8.23, HBA 7, HBD 4, PSA 99.17, QED 0.13
Compound (SMILES): CCCNC(=O)C1(c2ccc(-c3ccccn3)cc2)CCC1
InChIKey: GHCKRQGVVKGVRG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cn1cc(-c2nccc(C(=O)Nc3cnn(C4CCC4)c3)n2)cn1
InChIKey: MZWAJULKPFHAGA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.36, ALogP 2.05, HBA 7, HBD 1, PSA 90.52, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(-c2noc(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: FNQHECMQIIWOBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 358.38, ALogP 2.01, HBA 6, HBD 2, PSA 128.18, QED 0.73
Compound (SMILES): Nc1nnc(-c2ccc3ncn(Cc4ccc(F)cc4)c3c2)s1
InChIKey: WTYSXIBAKIWUDN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.37, ALogP 3.32, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: YLOUQDZQNSMSCP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 552.68, ALogP 2.93, HBA 8, HBD 2, PSA 138.59, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCCCCC(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BRJKSKHPYACAGN-ZVIIWVDQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1669.18
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCCN4CCN(c5ccccc5)CC4)cc1c23
InChIKey: FCELJLPFHIXIAU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.61, ALogP 5.82, HBA 5, HBD 0, PSA 45.67, QED 0.26
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)n4)ncc3F)cc2n1C(C)C
InChIKey: IRHJVBAWASTUSE-YVGXBJCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.18
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1
InChIKey: ZZWQREKFRLSPQU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 418.46, ALogP 2.32, HBA 8, HBD 1, PSA 95.57, QED 0.53
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc(NCC3CCOCC3)c12
InChIKey: ZFLMJVWYYRFNEP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.97, ALogP 4.51, HBA 6, HBD 3, PSA 97.96, QED 0.39
Compound (SMILES): O=P([O-])(OC1=Cc2cccc(Cl)c2Sc2ccccc21)OC1=Cc2cccc(Cl)c2Sc2ccccc21.[Na+]
InChIKey: HRBSISFFVWVYLN-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 583.45, ALogP 9.75, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2O)[C@H]1NC(C)=O
InChIKey: UETJLTQVOPDKSJ-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 472.61, ALogP 4.07, HBA 6, HBD 4, PSA 107.89, QED 0.42
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: DEGARPIDHOFUNT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.47, ALogP 3.76, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: UZNHHZOCBHSXLD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 437.42, ALogP 5.28, HBA 3, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)OC)cc2O)cc1
InChIKey: TVAYLWFDVRTGQW-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.35, ALogP 0.41, HBA 7, HBD 2, PSA 110.52, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2c(O)nn3ccccc23)c(C(C)C)cc1Oc1ccc(C(F)(F)F)cc1
InChIKey: FDUIIKFVYLTYJA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.46, ALogP 6.54, HBA 5, HBD 2, PSA 75.86, QED 0.35
Compound (SMILES): Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: UFBMAPZTSIWVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by biochemical assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.42, ALogP 1.98, HBA 7, HBD 1, PSA 106.42, QED 0.59
Compound (SMILES): CCCn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: TUMDMBWTDILSDZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 263.27, ALogP 2.22, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): COc1cc(-c2ccc(F)c(C#N)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: CQKORUMBBCYBDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 42470 nM (pChEMBL 4.369999885559082)
Descriptors: MW 515.42, ALogP 3.82, HBA 8, HBD 1, PSA 114.93, QED 0.39
Compound (SMILES): COc1cc(CNc2cc(Br)cc3[nH]ncc23)c([N+](=O)[O-])cc1OC
InChIKey: XLIYZEWTTZKUBG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 407.22, ALogP 3.86, HBA 6, HBD 2, PSA 102.31, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)C(C)(C)C
InChIKey: HDWRZKKJEVUVMY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 51070 nM (pChEMBL 4.289999961853027)
Descriptors: MW 467.57, ALogP 2.85, HBA 7, HBD 3, PSA 136.93, QED 0.42
Compound (SMILES): CC(C)N1C(=O)C(Cc2c(F)cccc2C(F)(F)F)COC12C=CC(=O)C=C2
InChIKey: PZCVODMJTVTAHG-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.37, ALogP 3.66, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1Cl)B(O)O
InChIKey: KMNIBPBLIUNGER-ROUUACIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.16
Compound (SMILES): N#Cc1ccc(C(=O)NCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIKey: CQBUWHLMHLJGEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.34, ALogP 3.56, HBA 5, HBD 1, PSA 94.5, QED 0.73
Compound (SMILES): CN(C)CCNc1nc(Nc2cccc(S(N)(=O)=O)c2)nc2ccccc12
InChIKey: FDUVMKSGUXKXMK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.48, ALogP 1.99, HBA 7, HBD 3, PSA 113.24, QED 0.57
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(Br)c(F)c1
InChIKey: WIEIKJPKVLOSJO-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.36, ALogP 3.72, HBA 5, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): CC(C)c1c(-c2ccnc(CO)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: MKQLFJCHASSSAH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.48, ALogP 4.31, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCn2cc(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
InChIKey: RBUUUIFZYMVDPT-DLMBMICPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 mutant in human HCC827 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1133.84
Compound (SMILES): N=C(N)Nc1ccc(Oc2cccc(Oc3ccc(NC(=N)N)cc3NC(=N)N)c2)c(NC(=N)N)c1
InChIKey: CYAWIQJMJIZONJ-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RTKR-MCA as substrate and measured by fluorescence based assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.53, ALogP 2.49, HBA 6, HBD 12, PSA 266.06, QED 0.16
Compound (SMILES): Fc1cccc(CO[C@H]2CCCN(c3ccc(Cl)cc3)C2)c1
InChIKey: GYLPZBFOUCUVOY-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.81, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: BOTOTAFWXOQROJ-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 337.18