lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1OC
InChIKey: WDPRWBSLRSAWMZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human U937 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 558.68, ALogP 5.11, HBA 9, HBD 2, PSA 91.43, QED 0.33
Compound (SMILES): CC(=C(C#N)C#N)c1ccc(Cl)cc1Cl
InChIKey: RWPPWZBSTCNQJJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Positive allosteric modulation of GABA-A alpha1beta1gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 237.09, ALogP 3.81, HBA 2, HBD 0, PSA 47.58, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3CCCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: JPIGRPKUSPPFJN-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells assessed as activation of basal transcriptional activity by dual-glo luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.59, ALogP 3.55, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): CN1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1
InChIKey: NPBCCEIYDLINBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 274.33, ALogP 0.14, HBA 5, HBD 2, PSA 77.15, QED 0.83
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(NS(C)(=O)=O)c5)ccc4ncc32)cc1
InChIKey: MIXCNAMMWZBDMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta using PIP2 as substrate after 1 hr
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 519.58, ALogP 3.39, HBA 9, HBD 1, PSA 117.34, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: DPWMQTPBEJDDIY-QTGNPHFJSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4401.87
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)ccc1N
InChIKey: WLRRDZZLCUZBHI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.85, ALogP 4.33, HBA 4, HBD 3, PSA 93.45, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: QRPSEAYDNJVXNM-CQSZACIVSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Binding affinity to N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) by microscale thermophoresis method
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.51, ALogP 2.81, HBA 7, HBD 3, PSA 119.83, QED 0.54
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C3CCCCC3)c2)cn1
InChIKey: RRDOCDRBWLWBJS-MUUNZHRXSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.65, ALogP 5.87, HBA 6, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(F)c23)nc2c1CCCC2
InChIKey: JMJMHZKQKKROFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 398.48, ALogP 2.14, HBA 5, HBD 2, PSA 72.46, QED 0.83
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1
InChIKey: GKPQYVIFPQPUJP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.44, ALogP 1.91, HBA 7, HBD 1, PSA 112.08, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: KKRGXDSPEUYYKM-XIQIEEFNSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1626.19
Compound (SMILES): CCOc1cc(-c2cccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)n2)ccc1C(=O)O
InChIKey: BUFIBSZDCPRZKA-ATIYNZHBSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 562.62, ALogP 3.52, HBA 7, HBD 4, PSA 158.16, QED 0.09
Compound (SMILES): Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(Cc3c(Cl)cccc3Cl)c2n1
InChIKey: BFHSUTRNNIQMRZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.86, ALogP 5.89, HBA 5, HBD 0, PSA 37.19, QED 0.44
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: SAZDSXKHNDLLLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as effect on pyrilamine-induced inhibition of electrically evoked contraction treated 20 mins after pyrilamine stimulation and measured after 1 hr equilibration followed by compound wash out every 10 mins
Measurement: Kd = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 524.71, ALogP 4.72, HBA 6, HBD 2, PSA 111.96, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(C(=O)O)cc1
InChIKey: VCHPQMGCXTVWMG-SNVBAGLBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.71, ALogP 4.78, HBA 3, HBD 2, PSA 71.33, QED 0.62
Compound (SMILES): Clc1cccc(Cl)c1Cn1ccc2c(N3CCC(N4CCCCC4)CC3)ncnc21
InChIKey: GBQRNDSLOGBCSM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.41, ALogP 5.24, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl
InChIKey: OSNZUISQROCPPF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.97, ALogP 4.15, HBA 6, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): CC(=O)N1CC(C)(C)c2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc21
InChIKey: HRAFBPYZRLMRKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 491.62, ALogP 3.82, HBA 6, HBD 1, PSA 109.49, QED 0.58
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: RBJDLVWWKGFLIS-FSJBWODESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 439.34, ALogP 5.13, HBA 5, HBD 1, PSA 70.18, QED 0.57
Compound (SMILES): COc1cc2c(Nc3cccc(F)c3)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: AQJXNDMSICSIID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 1196.59 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.49, ALogP 2.23, HBA 12, HBD 2, PSA 168.45, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIKey: MCBHSLWAKOPLPC-ASVWTAOFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 712.16, ALogP 4.26, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): CCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: LQZYRLUTMVYEGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 412.56, ALogP 2.78, HBA 5, HBD 2, PSA 104.97, QED 0.58
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1C(C)(C)C
InChIKey: SAVMBELDOOXVNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.57, ALogP 4.73, HBA 7, HBD 1, PSA 87.44, QED 0.49
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)c2ccccc2Cl)c2cn[nH]c2c1
InChIKey: VPIZBXRPGLRGBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 445.9, ALogP 5.09, HBA 4, HBD 3, PSA 95.08, QED 0.4
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3ccc(Cl)cc3)ncn2)C1
InChIKey: GLHAUGRZKVRQSR-CQSZACIVSA-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 343.77, ALogP 1.92, HBA 6, HBD 1, PSA 91.14, QED 0.86
Compound (SMILES): COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIKey: PQLFAOJJKWOKRN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 208.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.54, ALogP 6.13, HBA 3, HBD 0, PSA 34.47, QED 0.32
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(C5)CN(C5COC5)C6)cn4)ncc3F)c21
InChIKey: QVISYMCZJFEAKJ-QGZVFWFLSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 490.59, ALogP 3.43, HBA 9, HBD 1, PSA 84.23, QED 0.58
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCCCC1)c(=O)n2C
InChIKey: PCTWMWBDQSWVBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
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 < 10000 nM (pChEMBL 5)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 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 = 2032 nM (pChEMBL 5.690000057220459)
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 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: 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 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 0.05 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 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
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: 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 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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.99, ALogP 1.9, HBA 7, HBD 2, PSA 119.55, QED 0.52
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CC3)no2)cn1
InChIKey: VAAPYECJHQQRAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 337.38, ALogP 2.12, HBA 7, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)c1ccccc1
InChIKey: BJJLNKFIXGFREV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.4, ALogP 4.04, HBA 3, HBD 2, PSA 72.19, QED 0.44
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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
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-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.63, ALogP 8.02, HBA 4, HBD 0, PSA 43.71, QED 0.2
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 SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 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): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OCc2ccccc2)s1
InChIKey: OUSPVPRHYSQACR-HZHRSRAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 431.5, ALogP 1.94, HBA 8, HBD 2, PSA 136.63, QED 0.32
Compound (SMILES): CCn1c(=O)[nH]c2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: UUFPORWNFSMLOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B 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 = 184100 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 336.31, ALogP 3.95, HBA 3, HBD 1, PSA 47.02, QED 0.78
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 = 14.52 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-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of T-type alpha1H channel (unknown origin) by whole cell patch clamp method
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 428.58, ALogP 4.07, HBA 4, HBD 1, PSA 50.16, QED 0.59
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 CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
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 addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.3, ALogP 1.58, HBA 5, HBD 0, PSA 61.19, QED 0.75
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: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells 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): O=C(Nc1ccccc1)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: NUCQZKYHLIAKQG-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of His6-tagged homogeneously purified recombinant Myc bHLH-LZ domain (unknown origin)/His6-tagged Max (151 residues) (unknown origin) interaction assessed as reduction in Myc/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide by EMSA relative to control
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 375.34, ALogP 4.13, HBA 7, HBD 2, PSA 123.19, QED 0.4
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: 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 382.49, ALogP 2.67, HBA 4, HBD 0, PSA 67.65, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: DLWPTKJYKHDBTL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
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: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): O=C1C(O)=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: CFMCHTLGLDUAFH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
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 His-tagged BTK expressed in baculovirus expression system 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 = 1.5 nM (pChEMBL 8.819999694824219)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 23420 nM (pChEMBL 4.630000114440918)
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 SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP -0.44, HBA 6, HBD 2, PSA 126.97, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: QVIQWFKFECNSTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/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 = 1258.93 nM (pChEMBL 5.900000095367432)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.61, ALogP 1.83, HBA 10, HBD 2, PSA 144.39, QED 0.42
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 recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and biotinylated Bim BH3 peptide interaction using Biotin-DMRPEIWIAQELRRIGDEFNAYYARR as substrate incubated for 60 mins by TR-FRET analysis
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
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 mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 429.83, ALogP 3.85, HBA 5, HBD 3, PSA 86.86, QED 0.48
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: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 221.31, ALogP 0.64, HBA 5, HBD 2, PSA 67.07, QED 0.71
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 PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.57, ALogP 0.88, HBA 7, HBD 4, PSA 116.09, QED 0.48
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccc(Br)cn2c1NCc1ccc(C#N)cc1
InChIKey: JHJGCIGEJLRKEV-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 29260 nM (pChEMBL 4.53000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki = 2032 nM (pChEMBL 5.690000057220459)
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 absence of 10% FBS by pathhunter assay
Measurement: EC50 = 52.44 nM (pChEMBL 7.28000020980835)
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: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured for 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 25620 nM (pChEMBL 4.590000152587891)
Descriptors: MW 386.43, ALogP 2.17, HBA 5, HBD 1, PSA 92.78, QED 0.82
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 surface plasmon resonance analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 4.49, HBA 5, HBD 1, PSA 89.53, QED 0.31
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3c(c2)C(=O)CC(c2ccccc2)O3)C1
InChIKey: HMZBNISOSPDRAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.58, ALogP 6.06, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1cn(-c2ccccc2)c2ccccc12
InChIKey: LGCHLDAWVWNNFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulatory activity at mouse CB1R expressed in CHO-K1 cells assessed as CP55940-induced beta-arrestin2 recruitment by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 5.04, HBA 3, HBD 0, PSA 48.07, QED 0.38
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc[nH]2)n1
InChIKey: PPTZQSQBKUNHBZ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.42, ALogP 1.74, HBA 9, HBD 1, PSA 108.96, QED 0.32
Compound (SMILES): COc1cc(C[C@@H]2NC(=O)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H](/C=C/c4ccccc4)N3C2=O)c(OC)c(C)c1OC
InChIKey: UVOFDSDGSMYOCU-LCSMTBIFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 616.71, ALogP 4.6, HBA 8, HBD 1, PSA 104.79, QED 0.35
Compound (SMILES): Fc1ccc2nc(-c3cncnc3)n(C3CC3)c2c1
InChIKey: VYFSVAOAAMFMJF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HVEXWDUPQQGDSO-BYQQZPSGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 48690 nM (pChEMBL 4.309999942779541)
Descriptors: MW 794.98, ALogP 2.37, HBA 9, HBD 6, PSA 195.07, QED 0.16
Compound (SMILES): CCCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(-c3ccccc3)cc1)C(=O)N2
InChIKey: LRHBPVVPFQMQPP-GZBZYHQTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1629.88
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(F)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KQSDUDXWYKQAER-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.44, ALogP 2.07, HBA 7, HBD 1, PSA 101.18, QED 0.55
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(COC)nc3)cc12
InChIKey: JBYTYXUMXMLDNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.39, HBA 5, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(N)=O
InChIKey: MITUFLICWQZXNA-DTNDKHCISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 2387.78
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: JXKKJJUGFLVTAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.59, ALogP 3.75, HBA 5, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@H]3CCNC3)c2C)cc1F
InChIKey: GYDYOOJQKWHDME-INIZCTEOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.45, ALogP 3.1, HBA 6, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: JAOCIZPPODBUSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 438.56, ALogP 2.22, HBA 7, HBD 4, PSA 112.38, QED 0.47
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: GLQKDWBDJVFWIZ-GFCCVEGCSA-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 314.37, ALogP 1.93, HBA 6, HBD 1, PSA 78.25, QED 0.88