lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncccc1-c1nn(C)c2nnc3c(F)cc(F)cc3c12
InChIKey: MYKMJAYVUFOCFE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.3, ALogP 3.17, HBA 5, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): Cc1cccc2oc(=O)cc(NCCCN3CCN(c4nccc5ccc(F)cc45)CC3)c12
InChIKey: MOQSLLNESBXLIJ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 446.53, ALogP 4.41, HBA 6, HBD 1, PSA 61.61, QED 0.35
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c(CC=C(C)C)c1/C=C/c1ccc(O)cc1
InChIKey: MTVXRRAAXZXGQT-NTEUORMPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 synthesis using arachidonic acid substrate by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.49, ALogP 5.99, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: QXCIEDZGQFZJML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (805 to 1356 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 45 mins by kinase-Glo luminescent assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.91, ALogP 6.19, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Fc1ccc(-c2cc(=S)c3ccc4ccccc4c3o2)cc1
InChIKey: ZDRKZYAFBRJJIG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 306.36, ALogP 6.12, HBA 2, HBD 0, PSA 13.14, QED 0.31
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: ZTVVBJSLBZEJEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.45, ALogP 2.03, HBA 4, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nccnc2c1
InChIKey: XTIWMILIMNOTEP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.33, ALogP 2.96, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1cccc(/C=C/c2[nH]c(SC)nc(=O)c2C#N)c1OCC(=O)O
InChIKey: YQBFWNPEXKTYOQ-VOTSOKGWSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.39, ALogP 2.01, HBA 7, HBD 2, PSA 125.3, QED 0.56
Compound (SMILES): Nc1nc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: YTLXZBYKKIEEEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.22, ALogP 4.76, HBA 4, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2cccn2)c1
InChIKey: UKQVBNRMTJFTJZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.4, ALogP 1.64, HBA 6, HBD 2, PSA 102.32, QED 0.62
Compound (SMILES): C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: BNATWTSFOSDXBZ-CQYHMPFISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 residues) incubated for 120 mins by fluorescence polarization
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 587.18, ALogP 5.22, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: OEVKBCXAOXQRTD-RUPCYPOASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 811.94, ALogP 7.72, HBA 8, HBD 5, PSA 186.67, QED 0.09
Compound (SMILES): CCc1c(O)c2ccncc2[nH]c1=O
InChIKey: NVMGJQDICSXVPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 190.2, ALogP 1.19, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@@H](CN)C2)c1
InChIKey: GVEIJKANJLOMJH-MOPGFXCFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.57, ALogP 3.82, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc(O)c2)cc1
InChIKey: CHHBYHCOKFQFSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 488.85, ALogP 6.7, HBA 5, HBD 3, PSA 95.59, QED 0.28
Compound (SMILES): O=C(/C=C/Cn1ccnc1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: DPIINTIJKISSQT-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.89, ALogP 4.34, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)N=CCC(c1c(O)c3c(=O)oc4ccccc4c3oc1=O)=N2
InChIKey: XIEGXRIVEOCFHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 476.44, ALogP 5.06, HBA 8, HBD 1, PSA 122.44, QED 0.22
Compound (SMILES): O=C(Cn1c(=O)c(Oc2ccc(O)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: CVFMLBGCIMBWIC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 73620 nM (pChEMBL 4.130000114440918)
Descriptors: MW 443.36, ALogP 1.86, HBA 8, HBD 2, PSA 127.59, QED 0.62
Compound (SMILES): CCCCN(CC)C(=O)[S-].[Na+]
InChIKey: XRZJFVHWCIVACE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 161.27, ALogP 2.16, HBA 1, HBD 1, PSA 20.31, QED 0.63
Compound (SMILES): CC1(Nc2nc(-c3ccn[nH]3)nc3cnccc23)CC1
InChIKey: ABYSNRYCRYBNHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 266.31, ALogP 2.38, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): COCc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: XGVNOLKMMHQLNQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.83, ALogP 5.47, HBA 3, HBD 0, PSA 26.53, QED 0.49
Compound (SMILES): O=C(c1c[nH]nn1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: VMPIYMFZXCYLDZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.4, ALogP 1.62, HBA 5, HBD 1, PSA 94.55, QED 0.91
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XYFAICPHRRTECT-CCSAZDPQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1565.73
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)n1
InChIKey: FJRIDEIKUKBBRK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 3.08, HBA 8, HBD 2, PSA 117.18, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)NC3CCN(C#N)C3)cn2)CC1
InChIKey: BWELICHMKYRHJC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 372.43, ALogP 0.65, HBA 7, HBD 1, PSA 101.8, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KLTPQGIBPCHXAQ-ASNOGBRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1822.11
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: KWYDNXITTWSHTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 432.61, ALogP 7.53, HBA 3, HBD 1, PSA 47.14, QED 0.36
Compound (SMILES): COc1ccccc1OCCNC[C@H]1OCCO[C@H]1c1ccccc1
InChIKey: WGMAYNSCDQSFFQ-UXHICEINSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: QJFMIVNHKZWDRH-CMLVELCVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1496.69
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc1
InChIKey: YCOYRCJSUWWJIL-YBEGLDIGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.86, ALogP 4.02, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CN)c3c1[C@H](C2)N(C)CC3
InChIKey: ZDLYJHVQGJQEFG-INIZCTEOSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of sclerostin in human embryonic cells assessed as restoration of Wnt signaling by luciferase reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 384.48, ALogP 2.93, HBA 6, HBD 1, PSA 66.18, QED 0.86
Compound (SMILES): CN(C(=O)CNC(=O)COCc1ccccc1)C1CCS(=O)(=O)CC1
InChIKey: BHAPSHNALDGPTH-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 0.36, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cc(C(F)(F)F)cnn1
InChIKey: ABLZDVOQBBBLCE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.45, ALogP 3.49, HBA 8, HBD 2, PSA 120.84, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Br)cc3)nn2)c1
InChIKey: WYDVJLRYTJXITA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 503.4, ALogP 5.53, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: OFZIERSDRHBFPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)c(O)c1
InChIKey: CPLPOIPKVDPNOQ-JALRXJJFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 556.47, ALogP -1.98, HBA 15, HBD 9, PSA 245.29, QED 0.13
Compound (SMILES): CCCC(=O)NCCCc1ccc(F)c(OC)c1
InChIKey: CYWRJZLWWUAAGM-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 253.32, ALogP 2.68, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CC1OCCC1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: CLBWFPITVCIHLU-MTNFPTKESA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.51, ALogP -1.48, HBA 13, HBD 4, PSA 197.93, QED 0.39
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(C(C)C(=O)Nc2ccc(Br)cc2)c1=O
InChIKey: LGJPEUSWMLKDTO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 456.34, ALogP 4.11, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): CCCN1C(=O)C(O)(CC(=O)c2cc(Br)c(Br)o2)c2cc(Cl)ccc21
InChIKey: HFJULEYRSWXTAS-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 491.56, ALogP 4.68, HBA 4, HBD 1, PSA 70.75, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HOFDXYUURFGEQX-QIPDHEJRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1661.91
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NCCc3ccc(OC)c(OC)c3)c2c1
InChIKey: KFTJJMXNVYMFJJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 570.65, ALogP 5.7, HBA 10, HBD 1, PSA 104.8, QED 0.15
Compound (SMILES): c1csc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIKey: DURMUYRVTJDGJL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.49, ALogP 4, HBA 6, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): O=C(Nc1cc[nH]n1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: PKZAXPNFXCVYCX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.31, ALogP 2.37, HBA 5, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: AIZNEMRSYINAOL-WHLYNDGMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1679.99
Compound (SMILES): CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: AMBFXTSHUWUGOM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA (unknown origin) expressed in cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 542.4, ALogP 5.13, HBA 6, HBD 3, PSA 109.14, QED 0.3
Compound (SMILES): Fc1cc(Cl)ccc1Cn1nnc2c(Br)cccc21
InChIKey: FQEHXUBQYJHQGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.58, ALogP 4.03, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1nc(-c2nc3ccccn3c2NC2CCCCC2)c[nH]1
InChIKey: SJIKQFXGOCMWQR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 5901 nM (pChEMBL 5.230000019073486)
Descriptors: MW 295.39, ALogP 3.78, HBA 4, HBD 2, PSA 58.01, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1OC
InChIKey: KZUGTQOTBXXYQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.35, ALogP 3.9, HBA 9, HBD 0, PSA 97.32, QED 0.45
Compound (SMILES): c1cc(-c2cc(CNCC3CCNCC3)sc2-c2ccoc2)co1
InChIKey: YWZQPMAEQKMCHK-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.46, ALogP 4.36, HBA 5, HBD 2, PSA 50.34, QED 0.7
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc4oc(=O)ccc4c3)NC2=O)cc1
InChIKey: NMUYXKGDKIKNFS-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.41, ALogP 3.69, HBA 6, HBD 1, PSA 80.9, QED 0.56
Compound (SMILES): COc1ccccc1-c1nnc(-c2cc3cc(Cl)ccc3o2)o1
InChIKey: OWWZONVQAHWLHJ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.74, ALogP 4.81, HBA 5, HBD 0, PSA 61.29, QED 0.54
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@H](C(=O)N2CCOCC2)CC1
InChIKey: FNCAJWWCXIOOOH-MISYRCLQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.64, ALogP 5.85, HBA 7, HBD 2, PSA 102.6, QED 0.36
Compound (SMILES): Cc1c(NC(=O)C(c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cccc1OCC(=O)O
InChIKey: GMALHSWNLMGJLT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.98, ALogP 6.09, HBA 4, HBD 2, PSA 88.52, QED 0.41
Compound (SMILES): Nc1nc(N)c2c(OCc3ccc(S(=O)(=O)F)cc3)cccc2n1
InChIKey: WGAWEZLNDVDEJN-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of DcpS (unknown origin) using m7GpppA as substrate by ELISA
Measurement: IC50 < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 348.36, ALogP 2.03, HBA 7, HBD 2, PSA 121.19, QED 0.69
Compound (SMILES): CC(C)c1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(C)C)n1
InChIKey: GFUMRCDDUMOHEA-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.51, ALogP 3.92, HBA 6, HBD 3, PSA 107.03, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: VVTISUYVNDUMTD-KBHRKKNCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1413.6
Compound (SMILES): CCCC(C)c1noc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: JLNCXRWHHUIHNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 321.38, ALogP 4.75, HBA 5, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): C=C1[C@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)[C@H]3O
InChIKey: GIUXMMHBAIUPAN-JUGAXBBNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain (unknown origin) using pNPP as substrate
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 334.46, ALogP 1.78, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): O=S(=O)(NC1C=C[C@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-WIKAKEFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CN(C)CC(C)(C)CN(C)c1nc(-c2ccncc2)nc2cnccc12
InChIKey: DZFPOKOZZUSCGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.47, ALogP 3.11, HBA 6, HBD 0, PSA 58.04, QED 0.68
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2ccccc2F)C1
InChIKey: OTGKQSVIZMXZAZ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.4, ALogP 2.56, HBA 4, HBD 2, PSA 44.73, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: DGGAFLMUGXDMNX-NHRYRXKOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to recombinant His-tagged human Bcl-2 expressed in Escherichia coli assessed as inhibition constant by SPR analysis
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2682.05
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cccc(CO)c1)CC2
InChIKey: QVNRJIFJKAFCPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.5, ALogP 3.81, HBA 7, HBD 3, PSA 101.88, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: DKBSGYPCHLEGLU-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.4, ALogP 3.66, HBA 7, HBD 6, PSA 181.97, QED 0.2
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(C(=O)NCC(F)(F)F)cc3s2)o1
InChIKey: MMFLOBKIGRXPRE-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 482.4, ALogP 0.63, HBA 9, HBD 3, PSA 170.17, QED 0.33
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccnc(C)c1
InChIKey: MZJRTLUPQNJAJJ-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 2.35, HBA 5, HBD 1, PSA 78.25, QED 0.87
Compound (SMILES): N#Cc1cc(N/C(=N\O)c2nonc2SCCNC(=O)CS(N)(=O)=O)ccc1F
InChIKey: KHGFORSNYGNDSO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.44, ALogP -0.17, HBA 10, HBD 4, PSA 196.59, QED 0.11
Compound (SMILES): CN(C)C(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: RBBGYRNIIDIURS-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.67, ALogP 3.93, HBA 6, HBD 3, PSA 122.35, QED 0.37
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](COCc1cn(CCCCCCN[C@@H]9[C@@H](O)[C@@H](O)[C@H](O)[C@H]%10COC(=O)N%109)nn1)O2)O[C@@H]8COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]8COC(=O)N82)nn1)O[C@@H]7COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]7COC(=O)N72)nn1)O[C@@H]6COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]6COC(=O)N62)nn1)O[C@@H]5COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]5COC(=O)N52)nn1)O[C@@H]4COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]4COC(=O)N42)nn1)O[C@@H]3COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]3COC(=O)N32)nn1
InChIKey: GZABTGCLGYGLDD-GSPSZEOCSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean Lysosomal alpha-mannosidase assessed as residual hydrolytic activity after 10 to 30 mins by spectrophotometric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3903.21
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccc(N(C)C)cc1
InChIKey: PZFOLYVVJWXGEL-XIFFEERXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 544.7, ALogP 5.66, HBA 6, HBD 1, PSA 59.39, QED 0.17
Compound (SMILES): COC[C@@H]1NC(=O)c2cccc(c2)OCCCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: GZEUAPCPSMBBHI-GDDXUJBHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 623.75, ALogP 2.75, HBA 8, HBD 3, PSA 144.59, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CNC3=O)cc(C)c1Cl
InChIKey: NPRBBGWHYUDQBX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 553.53, ALogP 6.97, HBA 5, HBD 1, PSA 61.08, QED 0.26
Compound (SMILES): O=C1/C=C\C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=O)c2cnccn2)C(=O)NCC[C@@H](C(=O)O)N1
InChIKey: LHFIQSGZMYMEJJ-SCQOSXKUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src kinase domain using AEEEIYGEFAKKK as substrate by continuous spectrophotometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 718.81, ALogP 0.3, HBA 9, HBD 7, PSA 237.68, QED 0.17
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4ccccc4CCC(=O)O)cc3)c2c(=O)[nH]1
InChIKey: PABYCMRDFQGQKT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 431.45, ALogP 2.69, HBA 5, HBD 5, PSA 153.96, QED 0.3
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
InChIKey: ZTSUJABPDFAIGI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.44, ALogP 3.59, HBA 7, HBD 2, PSA 106.46, QED 0.31
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cn2)no1
InChIKey: ANSBRKRKQZNXNT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 520.62, ALogP 4.08, HBA 11, HBD 3, PSA 137.23, QED 0.31
Compound (SMILES): c1ccc(CCNc2nnc(CCSCCc3nnc(NCCc4ccccc4)[se]3)[se]2)cc1
InChIKey: FCCMRKPFWSZJFE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 590.52
Compound (SMILES): O=C(NC12CC3CC(CC1C3)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: MHIFSEGYKTWRPW-RRFZYFIMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 398.5, ALogP 3.95, HBA 3, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): CCC(C1=Nc2ccccc2S(=O)(=O)N1c1ccc(OC(F)(F)F)cc1)n1cnc2c(N)ncnc21
InChIKey: UCTLAJVOPFKJCO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.49, ALogP 4.2, HBA 9, HBD 1, PSA 128.59, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)NCC(=O)NC1[C@H]2CCCC[C@@H]2CN(C(=O)c2ccc(Br)cc2)[C@@H]1CN[C@H](C=O)Cc1c[nH]cn1)[C@@H](C)O
InChIKey: QGXQATMNOFKZQI-IMBDSGOMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3Cl protease R188I mutant using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate after 90 mins by HPLC analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 688.62, ALogP 0.69, HBA 8, HBD 6, PSA 185.62, QED 0.17
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OCC3COC3)c2)c(=O)n1-c1ccccc1
InChIKey: TVUJZRDILIPRHT-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.46, ALogP 2.49, HBA 8, HBD 1, PSA 104.55, QED 0.46
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Binding affinity to recombinant human full-length N-terminal His-tagged CHEK1 expressed in baculovirus expression system using CHKtide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 901.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc(N3CCOCC3)n2)cn1
InChIKey: HROJOEXOVRGYRB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 689.67, ALogP 3.91, HBA 10, HBD 2, PSA 146.46, QED 0.25
Compound (SMILES): O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(OC(F)(F)F)c6)c5c4)cc32)c1
InChIKey: VPCDGBHJFMXPOL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 540.54, ALogP 7.96, HBA 4, HBD 1, PSA 56.39, QED 0.22
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(N)cc2)s1
InChIKey: WTMSPNDVXDSSGO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.38, ALogP 2.83, HBA 5, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): CC(C)N1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIKey: XBUAYFHRCVFRFT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 65.78, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1
InChIKey: CMJNUIBSZUPKNT-WMZOPIPTSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.51, ALogP 1.98, HBA 9, HBD 2, PSA 113.35, QED 0.59