lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIKey: DSSSDUBQLHYAHS-GNAFDRTKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth at 30 degreeC measured after 24 to 48 hrs
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 345.57, ALogP 5.72, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): COc1ccc(C2(F)CC2N)cc1
InChIKey: IFVJHRWUMHINNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(F)cc1
InChIKey: QKNUHBOQEJLPLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.27, ALogP 1.75, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cnn(S(C)(=O)=O)c3)cc2Cl)cc1C(C)C
InChIKey: LJTAWAVSFHPTTE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TRbeta1 CHO-K1 cells by reporter assay
Measurement: EC50 = 1793 nM (pChEMBL 5.75)
Descriptors: MW 512.42, ALogP 5.1, HBA 7, HBD 1, PSA 99.52, QED 0.45
Compound (SMILES): CCOc1ncc(-c2cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CC34CCN(C)CC4)[nH]2)cn1
InChIKey: UKBZWOAYQVHEBM-YADHBBJMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 496.66, ALogP 4.08, HBA 7, HBD 2, PSA 113.1, QED 0.4
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: ILNOJESQIBYYJI-NIRIFSCTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 664.58, ALogP 4.63, HBA 6, HBD 0, PSA 111.44, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: HCWFBQKMPYYLEL-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.01, ALogP 4.3, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)(C)C)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: HDZRQPPPUOILEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.61, ALogP 5.28, HBA 9, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): Cc1cc2c(-c3cccs3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: VEOXKUPFVGUXAN-WOJBJXKFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 465.62, ALogP 3.8, HBA 6, HBD 4, PSA 98.91, QED 0.46
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(C3CC3)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: UJPBPQCYUVQUCG-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.82, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OCc3ccccc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: PSHOPMMYUXRQSH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.44, ALogP 5.29, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIKey: LCCYGLSQPCXNFG-MYYSRTQBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 458.53, ALogP 4.01, HBA 5, HBD 2, PSA 60.08, QED 0.53
Compound (SMILES): CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F
InChIKey: MBVVAHWIXVFNDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.46, ALogP 4.4, HBA 6, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
InChIKey: MHMYJCLXCVERJZ-ZDUSSCGKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.43, ALogP 0.97, HBA 8, HBD 2, PSA 127.58, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C\CCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NORWCZMTXKXQSP-DNFNZZLOSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FPPS (unknown origin)
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 423.34, ALogP 1.9, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(/C=C/C4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: TYYILLQOICDHCX-FNORWQNLSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 596.68, ALogP 5.59, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIKey: AKKSYNYWRVMBOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602, ALogP 5.04, HBA 8, HBD 3, PSA 144.89, QED 0.25
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(CC3CCCCC3)nc21
InChIKey: HVSCXNUTZFPTIV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.49, ALogP 4.36, HBA 5, HBD 0, PSA 56.89, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: QQGKDRSESGQPHS-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 36930 nM (pChEMBL 4.429999828338623)
Descriptors: MW 439.54, ALogP 3.74, HBA 5, HBD 2, PSA 101.88, QED 0.52
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3C[C@H]4CC[C@@H](C3)O4)n2)c(C(F)F)n1
InChIKey: LQGAWYMZNALSQI-PHIMTYICSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.42, ALogP 1.05, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-DMDYGQEQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): Cc1cc(Nc2nccc(N)n2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: JQWYEJCYCICMMX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): CC(C)(C)n1nnnc1CNCc1ccc(C(=O)NO)cc1
InChIKey: KNBSOWGRBOSFQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.35, ALogP 0.84, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1OCc1ccccc1
InChIKey: VCSRVQBJTHVXLE-WGSAOQKQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.46, ALogP 3.26, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): CCOC(=O)C[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(=O)OCC
InChIKey: XKHWMHNUWYFWPL-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.42, ALogP 1.57, HBA 12, HBD 1, PSA 138.67, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(N3CCNCC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: RIYDOTWDTHRXAQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.49, ALogP 1.46, HBA 8, HBD 3, PSA 104.18, QED 0.7
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIKey: AOUBIOBIGLBKBZ-ZDUSSCGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.38, ALogP 1.73, HBA 4, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): O=C(O)c1ccnc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: KXYBGDJWPJYLTB-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.33, ALogP 3.1, HBA 5, HBD 1, PSA 75.55, QED 0.88
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: QUYXPVXTKPTPCA-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 using dextromethorphan as substrate preincubated for 10 mins followed by substrate and NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.51, ALogP 3.51, HBA 7, HBD 2, PSA 119.13, QED 0.44
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
InChIKey: JYCIRBNTFVOBFT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.65, ALogP 4.53, HBA 7, HBD 4, PSA 141.34, QED 0.2
Compound (SMILES): COC(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: VBNPFKOUEKQSDK-AATRIKPKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 446.56, ALogP 4.06, HBA 8, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)o1
InChIKey: JGYKHXXNRIQEJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 616.7, ALogP 5.33, HBA 8, HBD 2, PSA 141.31, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CNCc2nnnn2C2CCCCC2)cc1
InChIKey: LBVQCGLXYULKBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.39, ALogP 1.59, HBA 7, HBD 3, PSA 104.96, QED 0.55
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(-c3ccccc3)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: AUPLVSRNEDDDDD-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 424.86, ALogP 3.83, HBA 5, HBD 1, PSA 68.4, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: NNDHCRGVTNXNJW-ROUUACIJSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Competitive inhibition of human S1PL using varying levels of RBM13 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 407.49, ALogP 5.62, HBA 4, HBD 3, PSA 135.75, QED 0.08
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-MRJIRHQNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): Brc1ccc2c(c1)nn1cc(Br)cnc21
InChIKey: UMYLGRKRZQQJRP-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-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.98, ALogP 3.41, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): CN(C)CC[C@@H]1CCC[C@H](c2ccccc2)C1
InChIKey: ZYBYYRNPRPPBBV-HOCLYGCPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 231.38, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc3ncccc3c2)nc(-c2ccccc2)n1
InChIKey: OHTBOWYUOVCMTB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@](C)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: WNRMDDVUGJBHGZ-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110beta expressed in rat Rat1 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.55, ALogP 2.16, HBA 10, HBD 2, PSA 131.62, QED 0.71
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: DRIFSYJGABRYAX-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.69, ALogP 2.94, HBA 6, HBD 4, PSA 134.86, QED 0.22
Compound (SMILES): CC(C)(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: MKMIDRIETCFLCH-KRWDZBQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 335.41, ALogP 2.45, HBA 3, HBD 2, PSA 81.99, QED 0.85
Compound (SMILES): O=C(CCN1CCC(Cc2ccc(F)cc2)CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: FCKWIPZIDTWEDY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.55, ALogP 3.52, HBA 4, HBD 1, PSA 47.02, QED 0.77
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIKey: VCPDGNYFXJYJFB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 536.72, ALogP 4.81, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(Cl)ccn1
InChIKey: UPVVKGJGCKBECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length recombinant human MAPK8 using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.76, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1ccc(F)cc1Cl
InChIKey: VIWCTPHOGOQOTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.87, ALogP 3.5, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: GBKQFYVKMQQNCN-HXUWFJFHSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Mus musculus
UniProt: Q8BH82
Assay: Inhibition of full length mouse NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 421.55, ALogP 2.84, HBA 6, HBD 1, PSA 70.59, QED 0.77
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(C(=O)c4ccc(F)cc4F)CC3)cc2C1=O
InChIKey: CGLXSIVRMNIRPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.51, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CS
InChIKey: GKYCDQSOZGHODB-IRXDYDNUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB elastase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.49, ALogP 0.56, HBA 5, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): CN1C(=O)c2ccc(F)cc2CN2C[C@@H]1C1(CC1)C2
InChIKey: SLCNRVBWQQYYRT-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by FRET assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.31, ALogP 1.88, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCC(CO)NC(=O)Nc1cnn2ccc(N[C@H](C)c3cc(F)ccc3F)nc12
InChIKey: UBYBXLWMSCLSKJ-JTDNENJMSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.42, ALogP 3.07, HBA 6, HBD 4, PSA 103.58, QED 0.48
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccs6)nccc5[nH]4)c3c2)c1)C1CCC1
InChIKey: QIWVHIATXUNZAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.58, ALogP 6.03, HBA 6, HBD 3, PSA 112.24, QED 0.27
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)C1(O)O
InChIKey: CKNXPOACSQXSGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 223.14, ALogP -0.35, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(OC(F)F)c(F)c1
InChIKey: OFRALZKGPHMGMU-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 381.31, ALogP 1.51, HBA 7, HBD 1, PSA 90.52, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2ccccn2)CC1
InChIKey: LBGPXUXLKXFCMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 0.03388 nM (pChEMBL 10.470000267028809)
Descriptors: MW 426.32, ALogP 4, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-KTUZKFFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CC(C)C)CSCCSC[C@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)NC1=O
InChIKey: IHZVODFJWVSDCH-PPZRHOIISA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 expressed in human HEK296 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 5880.01
Compound (SMILES): O=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIKey: QQEBEFBUXJCRJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 3347 nM (pChEMBL 5.46999979019165)
Descriptors: MW 595.47, ALogP 6.84, HBA 5, HBD 1, PSA 75.19, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: KXEXKOOAUOZLCL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 452.86, ALogP 4.64, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(Cl)cn2)cn1
InChIKey: BSNBUKMEBPSBIJ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.79, ALogP 1.54, HBA 8, HBD 3, PSA 107.78, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: FXBTWOVLKURNIB-VGXZEHLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 980.19, ALogP -2.73, HBA 12, HBD 16, PSA 416.84, QED 0.02
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: YZNPYPIDENRTAK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.54, ALogP 5.82, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
InChIKey: MCWWJFQLPLMAQO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 610.67, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(C)C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YFBRJVUJJZPTCH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.61, ALogP 6.78, HBA 3, HBD 2, PSA 86.29, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: UPZORZIWTWTMCP-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 517.03, ALogP 5.8, HBA 6, HBD 3, PSA 95.17, QED 0.27
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2-c2cc(C)cc(C)c2)c1
InChIKey: UULGQLZCNJQSHT-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1×L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format.
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.61, ALogP 7.12, HBA 5, HBD 1, PSA 81.54, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)Nc2ccc3[nH]c(C(=O)c4cc5cc(O)ccc5[nH]4)cc3c2)s1
InChIKey: FPMDYLUYZOZLPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.55, ALogP 5.38, HBA 6, HBD 5, PSA 135.79, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: HSJMNXXZYVFSJQ-PSWJWLENSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 734.86, ALogP 1.04, HBA 7, HBD 8, PSA 241.28, QED 0.05
Compound (SMILES): CC(C)C[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: USUDJQBCXATQJP-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electric-field induced measured after 5 mins
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 556.62, ALogP 0.26, HBA 8, HBD 6, PSA 197.15, QED 0.17
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1N1CCCC1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YCQBDGNPPUADRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 411.51, ALogP 5.84, HBA 3, HBD 1, PSA 62.17, QED 0.32
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2ccccc2c1=O
InChIKey: RFBQNFSEIPHGIR-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 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.48, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): COc1ccc(CN(C)CCCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1
InChIKey: DKYGDXKIIQHHLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.56, ALogP 5.73, HBA 6, HBD 1, PSA 72.14, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: DYBCAGLSOSPGGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: YNHCYBQECNBQLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.93, ALogP 4.05, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Fc1ccc(CNc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1F
InChIKey: NYRKGXAEURPTHL-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.53, ALogP 7.42, HBA 4, HBD 1, PSA 37.81, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCCCCCCC(=O)NO)cc12
InChIKey: ZPZTZOURCDUBLM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 526.63, ALogP 3.73, HBA 7, HBD 5, PSA 145.68, QED 0.14
Compound (SMILES): CCC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: CNLMPLRMBJLPIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.5, ALogP 4.96, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): COc1ccc(N(C(=O)C(F)(Cl)C(F)(F)F)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: ZNUMBVNARYYJER-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 563.4, ALogP 6.31, HBA 4, HBD 1, PSA 58.64, QED 0.25
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FPAJEPLZUWCXEI-AXSFQXJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 503.6, ALogP 2.97, HBA 6, HBD 4, PSA 107.05, QED 0.41
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1
InChIKey: WYGXIMSCFFBZOF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.36, ALogP 3.75, HBA 4, HBD 3, PSA 96.27, QED 0.46
Compound (SMILES): Cl.NCCSC(=O)SCc1ccc(Cl)cc1Cl
InChIKey: ZJIQGKPSGKBZSY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 296.24, ALogP 4.04, HBA 4, HBD 1, PSA 43.09, QED 0.91
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: PQHSBQMZINJNST-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 429.5, ALogP 3.49, HBA 5, HBD 2, PSA 89.15, QED 0.62
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@H]3CCNC[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: BJTGZSFEVXSXIQ-PMACEKPBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 3.33, HBA 6, HBD 4, PSA 112.05, QED 0.48
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: HGXNTALRSOUHRW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C1CCCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: BPFZDFKCMUCPDD-VNUFCWELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 655.8, ALogP 3.03, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(Cl)c(Cl)c3)sc12
InChIKey: NPJLPWQSNHXMCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.27, ALogP 4.84, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C[C@H]2C1
InChIKey: QLXICLHYFGIBEN-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 522.53, ALogP 6.23, HBA 5, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc2cc(OCc3ccccc3)ccc12
InChIKey: NYJMTSCGSQKTJV-VLGTXWHFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]-PDBu from PKCdelta C1B domain in CD-1 mouse brain cytosol
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 644.81, ALogP 7.07, HBA 8, HBD 1, PSA 100.52, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2(F)F)cc1
InChIKey: OSHNOHHOVPSUNZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1861 nM (pChEMBL 5.730000019073486)
Descriptors: MW 592.65, ALogP 5.72, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): CC(C)(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: BQIKWOZAYZMKOG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.22, ALogP 2.02, HBA 8, HBD 4, PSA 163.2, QED 0.47