lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCCCC1)c(=O)n2C
InChIKey: PCTWMWBDQSWVBE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Assay: The inhibitory activity of compounds against AURKA, AURKB, JAK1, JAK2 and JAK3 was determined in Z′-LYTE® assays run by ThermoFisher Scientific as part of their SelectScreen Biochemical Kinase Profiling Service. The Z′-LYTE biochemical assay format employs a fluorescence-based, coupled-enzyme format and is based on the differential sensitivity of phosphorylated and non-phosphorylated peptides to proteolytic cleavage. The peptide substrate is labeled with two fluorophores one at each end that make up a FRET pair. In the primary reaction, the kinase transfers the gamma-phosphate of ATP to a single tyrosine, serine or threonine residue in a synthetic FRET-peptide. In the secondary reaction, a site-specific protease recognises and cleaves non-phosphorylated FRET-peptides. Phosphorylation of FRET-peptides suppresses cleavage by the Development Reagent. Cleavage disrupts FRET between the donor (i.e., coumarin) and acceptor (i.e., fluorescein) fluorophore on the FRET-peptide, whereas uncleaved, phosphorylated FRET-peptides maintain FRET. A ratiometric method, which calculates the ratio (the Emission Ratio) of donor emission to acceptor emission after excitation of the donor fluorophore at 400 nm, is used to quantitate reaction progress. Both cleaved and uncleaved FRET-peptides contribute to the fluorescence signals and therefore to the Emission Ratio. The extent of phosphorylation of the FRET-peptide can be calculated from the Emission Ratio. The Emission Ratio will remain low if the FRET-peptide is phosphorylated (i.e., no kinase inhibition) and will be high if the FRET-peptide is non-phosphorylated (i.e., kinase inhibition).
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.44, ALogP 2.73, HBA 9, HBD 1, PSA 94.93, QED 0.59
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: FEMLNKMXZWTURW-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 4.18, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: RSJQKOKDULPIQY-RUAREOIKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 897.06, ALogP -3.8, HBA 12, HBD 15, PSA 393.64, QED 0.02
Compound (SMILES): N#CN1CCC(CC(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: HTJKNMMLXKULIN-UHFFFAOYSA-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 312.4, ALogP 2.94, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1
InChIKey: PAIPLWPUQXJMMT-LGMDPLHJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 453.46, ALogP 6.04, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccccc2)C3)n(C)c1=O
InChIKey: BZDHUIDJDDKOMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX from human A2A receptor by liquid scintillation counting method
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 325.37, ALogP 0.45, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCN3CCOCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: HYHXCPCPIDEOCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.99, ALogP 1.9, HBA 7, HBD 2, PSA 119.55, QED 0.52
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2F)cc1)N1CCCC1
InChIKey: NJZPUWQAVBFRDX-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.37, ALogP 4.05, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1O
InChIKey: RBRMEBJXSQTZBH-PKNBQFBNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.66, ALogP 5.43, HBA 4, HBD 3, PSA 70.59, QED 0.31
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CC3)no2)cn1
InChIKey: VAAPYECJHQQRAS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.47, ALogP 2.14, HBA 9, HBD 1, PSA 128.85, QED 0.49
Compound (SMILES): COc1ccccc1-c1noc(-c2csc(S(N)(=O)=O)c2)n1
InChIKey: LFMWAEICMWTFDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 337.38, ALogP 2.12, HBA 7, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl
InChIKey: IRWJVWMXNBYAEJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 408.84, ALogP 5.04, HBA 5, HBD 1, PSA 73.06, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)c1ccccc1
InChIKey: BJJLNKFIXGFREV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.4, ALogP 4.04, HBA 3, HBD 2, PSA 72.19, QED 0.44
Compound (SMILES): CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1
InChIKey: KCSJXHDSJFEAID-MKSQAKAQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Positive allosteric modulation of 5-HT2C receptor (unknown origin) assessed as increase in 5-HT-induced displacement of [3H]mesulergine by measuring 5-HT Ki at 20 uM (Rvb = 159 nM)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 537.21, ALogP 3.56, HBA 7, HBD 5, PSA 111.05, QED 0.16
Compound (SMILES): COc1ccc(-c2c(Nc3ccnc(O)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: OYDLRANDPYTMNT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.53, ALogP 5.27, HBA 8, HBD 3, PSA 117.43, QED 0.28
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(S(N)(=O)=O)c2)c1
InChIKey: AVDQKWNDTMPNLC-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.58, ALogP 1.85, HBA 6, HBD 4, PSA 158.9, QED 0.11
Compound (SMILES): C(=N/c1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: RBCHVNJEMYCRCK-FADJLKOXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 498.63, ALogP 8.02, HBA 4, HBD 0, PSA 43.71, QED 0.2
Compound (SMILES): C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3ccccc3F)C(=O)O2)C1
InChIKey: CZCHXMQKHDHXBM-ZEQRLZLVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.47, ALogP 5.02, HBA 5, HBD 0, PSA 71.15, QED 0.6
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC(C)(C)C3)c2CC(C)C)n1
InChIKey: NOXHKAWGPPZWGR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.46, ALogP 2.33, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2nc(C(F)F)ccc12
InChIKey: RWOYNAVVEALDEO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.96, ALogP 3.85, HBA 6, HBD 3, PSA 83.28, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: UXAIPQZFNGBYFT-KBTMQVKNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2534.96
Compound (SMILES): CCc1cc(-c2n[nH]c3ccnc(NC(C)C)c23)nn1C
InChIKey: NPKKRDSWQYPSJS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 284.37, ALogP 2.74, HBA 5, HBD 2, PSA 71.42, QED 0.77
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OCc2ccccc2)s1
InChIKey: OUSPVPRHYSQACR-HZHRSRAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.5, ALogP 1.94, HBA 8, HBD 2, PSA 136.63, QED 0.32
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1
InChIKey: ASWQTSMREMJEEG-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 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.46, ALogP 2.49, HBA 8, HBD 2, PSA 129.12, QED 0.52
Compound (SMILES): CCn1c(=O)[nH]c2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: UUFPORWNFSMLOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 336.31, ALogP 3.95, HBA 3, HBD 1, PSA 47.02, QED 0.78
Compound (SMILES): O=C(O)c1cnc(-c2ccc(O)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: IGHLJHPEPGNVPM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.25, ALogP 0.42, HBA 7, HBD 3, PSA 133.99, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cnnc2)cc1-c1ccccc1
InChIKey: JOKQUVNRABTQPU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 14.53 nM (pChEMBL 7.840000152587891)
Descriptors: MW 439.4, ALogP 5.34, HBA 6, HBD 0, PSA 77.09, QED 0.3
Compound (SMILES): CC(C)Cc1cc(CNC(=O)C2C3CN(Cc4ccccc4)CC32)nn1-c1ccccc1
InChIKey: XSMGEMJWPJTAKN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel (unknown origin) by whole cell patch clamp method
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.58, ALogP 4.07, HBA 4, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIKey: YYXGZAWTALWJLJ-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 561, ALogP 5.04, HBA 6, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
InChIKey: DRJLXMYTVYIROA-AKCINUCUSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in presence of 10 mM ATP and [gamma33P]-ATP
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1040.2
Compound (SMILES): Cn1ncc(Br)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)n(C)c1Br
InChIKey: FPWXDJFRNZVCBT-WMLDXEAASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 199.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.7, ALogP 4.48, HBA 5, HBD 2, PSA 63.88, QED 0.5
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: RHZACICCAQCAHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 16.07 nM (pChEMBL 7.789999961853027)
Descriptors: MW 624.69, ALogP 4.93, HBA 9, HBD 2, PSA 128.32, QED 0.21
Compound (SMILES): COc1nsc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: SYNUZZXUSLTSQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His6-tagged IDO1 using L-tryptophan as substrate preincubated for 10 mins and measured after 30 mins
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.26, ALogP 1.63, HBA 6, HBD 1, PSA 76.49, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccc2ccccc12)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: UPJODMFSKFQFIB-UNQGDOODSA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1630.87
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: PXVOARMVIVKHTI-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.36, ALogP 6.8, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O)c1cnc(N)nc1
InChIKey: ZSSBAYGOZNEUIY-FMQZQXMHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.34, ALogP 4.39, HBA 8, HBD 2, PSA 111.22, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: SMSFRYXCFRZWAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.3, ALogP 1.58, HBA 5, HBD 0, PSA 61.19, QED 0.75
Compound (SMILES): Cc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Nc2nc(C(F)(F)F)cs2)n1
InChIKey: WULSEZSDMVUBOR-MWLCHTKSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.38, ALogP 3.67, HBA 6, HBD 1, PSA 73.34, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ISOOOILKNZMRMU-YNNVFSJPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 3490.96
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: BAQHNZIHTGBPCI-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.55, ALogP 4.55, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: NUCQZKYHLIAKQG-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Inhibition of His6-tagged Max (160 amino acids) (unknown origin) assessed as reduction in Max/Max homodimer formation assessed as reduction in Max/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide at by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.34, ALogP 4.13, HBA 7, HBD 2, PSA 123.19, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1ccc(Cl)cc1
InChIKey: CWZOPSSVGBGCBS-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.73, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COC[C@@H]1NC(=O)c2ccccc2OCCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: NQKNENKZOWTPKH-CLFOAKAGSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 609.72, ALogP 2.36, HBA 8, HBD 3, PSA 144.59, QED 0.39
Compound (SMILES): C#CCN(C)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: UMAULUSJIGOJJQ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 211000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 253.32, ALogP 3.56, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3ncc(CC(C)C)s3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: CVDKGZMCZJBBBW-LMOVPXPDSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.06, ALogP 6.81, HBA 6, HBD 2, PSA 105.32, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
InChIKey: CPKVWABPQNYDQL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 418.47, ALogP 5.01, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CC(C)CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: UTCXCESWTODWFH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.58, ALogP 3.95, HBA 6, HBD 1, PSA 70.72, QED 0.53
Compound (SMILES): C[N+]12CCC(CC1)C(OCC(O)(c1ccccc1)C1CCCC1)C2.[Br-]
InChIKey: LMUJEWVKOCYOQL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 receptor (unknown origin)
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 330.49, ALogP 3.32, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccc(F)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HBEGAWRIAWYOMY-QYZUVDAWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 618.88, ALogP 8.37, HBA 4, HBD 3, PSA 100.56, QED 0.1
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3ccc(-c4ccccc4)cc3)S2(=O)=O)C1
InChIKey: ZSCWNYVGGAKPPO-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 to 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 382.49, ALogP 2.67, HBA 4, HBD 0, PSA 67.65, QED 0.77
Compound (SMILES): CSC1(NC#N)NCCc2c1[nH]c1ccc(F)cc21
InChIKey: TXDRKEAAHURGHQ-UHFFFAOYSA-N
Target: Dihydroorotase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81WF0
Assay: Binding affinity to Bacillus anthracis Sterne His-tagged DHOase expressed in Escherichia coli BL21(DE3) Gold cells by surface plasmon resonance analysis
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 276.34, ALogP 2, HBA 4, HBD 3, PSA 63.64, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: DLWPTKJYKHDBTL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 256.3, ALogP 3.84, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: BINWCDASOQBHED-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCN3CCOCC3)c2)cc1OC
InChIKey: GBEKJLZYUMDUPG-FMXQOUBESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 788.98, ALogP 7.36, HBA 11, HBD 0, PSA 114.46, QED 0.13
Compound (SMILES): COc1ncc(C[S+]([O-])C(c2ccccc2)c2ccccc2)s1
InChIKey: VFUVDEGVTTXPQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 72480 nM (pChEMBL 4.139999866485596)
Descriptors: MW 343.47, ALogP 4.19, HBA 4, HBD 0, PSA 45.18, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIKey: DARFPLWBUAMGQQ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 443.48, ALogP 5.26, HBA 3, HBD 2, PSA 66.59, QED 0.44
Compound (SMILES): Cc1c(C(=O)O)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: BTIJERSFLYSLSI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.28, ALogP 1.18, HBA 6, HBD 2, PSA 100.87, QED 0.73
Compound (SMILES): O=C1C(O)=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: CFMCHTLGLDUAFH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 299.71, ALogP 3.6, HBA 4, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: SQFDBQCBXUWICP-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.44, ALogP 3.42, HBA 7, HBD 2, PSA 123.19, QED 0.59
Compound (SMILES): Cc1c(Cl)cccc1OCc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: DHVPJCVPOZYDTH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.81, ALogP 3.63, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3C(C(N)=O)[C@@H]3C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VUCLBBYWIJYXIN-ONXXMXGDSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.4, ALogP -0.44, HBA 6, HBD 2, PSA 126.97, QED 0.76
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@H](c2ccc(OC)c(F)c2)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIKey: VCZLKKRCINFNGE-PQHLKRTFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.51, ALogP 5.54, HBA 8, HBD 1, PSA 86.17, QED 0.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCNC1=O
InChIKey: CSFCSRFSEZSSMO-VBOOUTDYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 501.71, ALogP 4.03, HBA 4, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncc(C#N)c4)cc3s1)CCNC2
InChIKey: NZQSYEGYQMMAOL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 518.67, ALogP 4.17, HBA 9, HBD 3, PSA 111.96, QED 0.29
Compound (SMILES): N=C(N)NC[C@@](N)(CCCCB(O)O)C(=O)O
InChIKey: ICORRWRAEWOINO-QMMMGPOBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 246.08
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: QVIQWFKFECNSTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.65, ALogP 6.66, HBA 4, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2F)COC3)cc1NS(C)(=O)=O
InChIKey: LMYUCGSFQCEING-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.63, ALogP 3.16, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)C(N)=O
InChIKey: OQFVGRSPRONFDZ-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 557.61, ALogP 1.83, HBA 10, HBD 2, PSA 144.39, QED 0.42
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](/C(C=O)=C\C[C@@H]12)[C@H](O)C[C@@]3(C)O
InChIKey: FOEYJNQZQGLUKQ-PISKASOISA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.58, ALogP 4.84, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC(C)CC1=NC(C)(C)C(=O)N(c2ccc(NCCN)cc2)c2cc(Cl)ccc21
InChIKey: NGFVIIORWICJQR-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 412.97, ALogP 5, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CC[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: ZZVVBMLGOHPTPZ-ZHYCUCQBSA-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 599.19, ALogP 5.39, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
InChIKey: PRCWFMSJCHHGFE-ACLYYTTKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.83, ALogP 3.85, HBA 5, HBD 3, PSA 86.86, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cnc(C(=O)NS(C)(=O)=O)cc21
InChIKey: PNAJSKAAPLQLIH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.38, ALogP 2.95, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): Cc1ccc(-c2cncc(C(=O)Nc3c(C)cccc3Cl)c2)cc1
InChIKey: ZTTLLLDJODMQSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.82, ALogP 5.27, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCCCNC1CN(c2ccnc(N)n2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DNYZAOWPXSHGLQ-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 221.31, ALogP 0.64, HBA 5, HBD 2, PSA 67.07, QED 0.71
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NCc1ccccc1
InChIKey: LYDSASNWUJJYDD-IXPOFIJOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant human His/SUMO-tagged STAT3 (127 to 688 residues) expressed in Escherichia coli Rosetta (DE3) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 716.68, ALogP 2.49, HBA 6, HBD 7, PSA 224.02, QED 0.14
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.[Br-]
InChIKey: PPYYJGFIQNDWKQ-HAAWTFQLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 566.44, ALogP 4.55, HBA 8, HBD 2, PSA 127.87, QED 0.13
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#CCCc3ccccc3)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: AGAKVWNDYUJVGT-RXLLHPONSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 451.57, ALogP 0.88, HBA 7, HBD 4, PSA 116.09, QED 0.48
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3cc(Cl)cc(Cl)c3)ccc21
InChIKey: BWEFDLLLWJITJK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.45, ALogP 6.85, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccc(Br)cn2c1NCc1ccc(C#N)cc1
InChIKey: JHJGCIGEJLRKEV-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 = 10070 nM (pChEMBL 5)
Descriptors: MW 407.28, ALogP 4.28, HBA 5, HBD 2, PSA 81.8, QED 0.53
Compound (SMILES): c1ccc(CCn2c(CCc3c[nH]cn3)nnc2CCc2c[nH]c3ccccc23)cc1
InChIKey: JXXJRKXRZXOISP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 4.3, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XJTPPYADCNENDS-JSNGHHEFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 = 831.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1466.83
Compound (SMILES): Nc1ncnc2c1c(SCC1CC1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: HAANQVXJGXGBPZ-IVZWLZJFSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.49, ALogP -0.22, HBA 11, HBD 3, PSA 168.47, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: KQNAXJYPBMYCPP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 386.43, ALogP 2.17, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CC(C)Nc1sc(C(=O)c2cccnc2)c(N)c1C#N
InChIKey: YDBPEJRIWWAMTG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.36, ALogP 2.65, HBA 6, HBD 2, PSA 91.8, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: MHYREVAJCRVGII-OEAKJJBVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by NT-647 dye-based microscale thermophoresis analysis
Measurement: Kd = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 386.41, ALogP 4.49, HBA 5, HBD 1, PSA 89.53, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIKey: CAXOKFQPMYNZMK-SNAWJCMRSA-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 370.86, ALogP 1.16, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): C#CCN(C)Cc1cc(C)no1
InChIKey: HWZCBHZSUCYLRD-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 164.21, ALogP 1.05, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): Cc1ccc2nc(C(O)(c3ccccc3)c3ncccc3C)n(C)c2c1
InChIKey: BHOFMGBDNBQBHO-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 3.87, HBA 4, HBD 1, PSA 50.94, QED 0.61