lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CNCCO
InChIKey: XDPZIFKCURPXCJ-HZEGPAAWSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 491.59, ALogP -0.83, HBA 8, HBD 7, PSA 178.8, QED 0.13
Compound (SMILES): CN1C(=O)N(CCN2CCNCC2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: FPHAFJBGNRLAPH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 3.63, HBA 4, HBD 1, PSA 55.89, QED 0.74
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccccc3C)C2)cc1F
InChIKey: LOHLOYKENOCAJW-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1cc(OC)c(C[n+]2ccn(Cc3ccccc3)c2C)c(OC)c1.[Cl-]
InChIKey: LEBILZLVKNSUBR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 27.87 nM (pChEMBL 7.550000190734863)
Descriptors: MW 353.44, ALogP 3.21, HBA 4, HBD 0, PSA 36.5, QED 0.61
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: OIDHAHYCWXGXHB-RDDLQQIBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 688.42, ALogP -0.96, HBA 19, HBD 5, PSA 298.42, QED 0.16
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(CN4CC(C(=O)OC)C4)cc3)=NO2)cc1Cl
InChIKey: PLRXGZLKPHWMIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.92, ALogP 4.21, HBA 6, HBD 0, PSA 60.36, QED 0.62
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2Cl)o1
InChIKey: VJKAYNTYSBMZBO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.87, ALogP 3.77, HBA 5, HBD 1, PSA 102.84, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: RDWPTNPNDDDGGL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.42, ALogP 3.5, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): COC(=O)Nc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: QMVYEYOZSRUNRV-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.47, ALogP 6.33, HBA 6, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(C=O)cc1)CC2
InChIKey: GWGGQVMOOZYRGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A measure after 1 hr by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.35, ALogP 3.08, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4ncnn4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(COC)C2)CC1
InChIKey: ZXLLALWXCFPNHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 698.61, ALogP 5.14, HBA 12, HBD 2, PSA 122.04, QED 0.2
Compound (SMILES): CC(=O)C1CCCCc2cc(O)cc(O)c2C(=O)O[C@@H](C)C/C=C\C1=O
InChIKey: MVYAWUKJQKIZFY-VFLRZCOOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (unknown origin) expressed in Escherichia coli BL21(DE3) using 5-FAM-TATKSGSTTKNRFVV-NH 2 peptide as substrate incubated for 1 hr in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.41, ALogP 3.09, HBA 6, HBD 2, PSA 100.9, QED 0.59
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: HVHRHDHQHUAOQI-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 385.4, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccc(N)cc4)s3)cccc2s1
InChIKey: FKBYKVYDELTMBK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 186.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): CC(=O)C1=C(C)N(CC(C)O)C(=S)NC1c1ccccc1
InChIKey: LUBRODHADHEOQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 304.42, ALogP 2.16, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: REKIODKOQCJODO-ODLFYWEKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.39, ALogP 2.77, HBA 4, HBD 2, PSA 87.63, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCN(C)CC2)s1
InChIKey: SNNOQQLUFSIPLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: AZUWFCOATFJDOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 995.4 nM (pChEMBL 6)
Descriptors: MW 569.8, ALogP 5.8, HBA 7, HBD 1, PSA 83.71, QED 0.2
Compound (SMILES): COc1ccc(C2CC(c3ccc(N)cc3)=NN2C(N)=S)cc1OC
InChIKey: QEMRSHYRUGCKNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 356.45, ALogP 2.68, HBA 5, HBD 2, PSA 86.1, QED 0.65
Compound (SMILES): NCCC1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: VHXYBBWMZBKLLM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.3, ALogP 3.6, HBA 5, HBD 2, PSA 81.06, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3O[C@H](OC(=O)Nc4ccccc4)C[C@H]3O2)ccc1O
InChIKey: RRHJMUPVIFJFGU-NFQYUROUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE preincubated for 30 mins followed by substrate addition using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 441.44, ALogP 3.44, HBA 8, HBD 2, PSA 112.55, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC[C@@](C)(O)C(F)(F)F)n2)cc1
InChIKey: JTMBVWXWVZJFAJ-QGZVFWFLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.4, ALogP 1.83, HBA 6, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: SZZXVQKRAXQCBO-GIJQJNRQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3660.4 nM (pChEMBL 5.440000057220459)
Descriptors: MW 324.29, ALogP 2.38, HBA 5, HBD 2, PSA 107.27, QED 0.39
Compound (SMILES): Cc1cc(C2NCCc3c2[nH]c2ccc(Cl)cc32)sc1Br.Cl
InChIKey: PIAWCQYTJUIAOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 381.73, ALogP 5.19, HBA 2, HBD 2, PSA 27.82, QED 0.6
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: KVPQTFAFTQASMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NC(COCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: ZUGHLSBGGIKDNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.44, ALogP 3.41, HBA 5, HBD 2, PSA 101.93, QED 0.66
Compound (SMILES): COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(O)c1OC
InChIKey: LOTUGZABONLMPG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 488.57, ALogP 5.19, HBA 6, HBD 2, PSA 93.55, QED 0.33
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCC4CN(CC(=O)NO)N=N4)cn1c23
InChIKey: WRAVLPXLPCQONL-LSLKUGRBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using HDAC substrate incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 516.53, ALogP 0.13, HBA 11, HBD 3, PSA 144.1, QED 0.36
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: OSDBSGOACMICOL-DTKTUBKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 513.68, ALogP 5.5, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCCF)c2=O)CC1
InChIKey: HPTSDTJJBUHNCS-UWUNEBHHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 4.71, HBA 5, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): Cc1cc(C(=O)CNc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)ccc1OCCN1CCC=C(C(=O)O)C1
InChIKey: KPQNZYYSEZBIEF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 102.47 nM (pChEMBL 6.989999771118164)
Descriptors: MW 570.6, ALogP 4.57, HBA 9, HBD 4, PSA 149.54, QED 0.16
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: JKFCCPIPXITTGB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.08, ALogP 6.28, HBA 8, HBD 1, PSA 79.54, QED 0.25
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(C#N)cccc3nc21
InChIKey: GPLSWHNAPCPOQD-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.39, ALogP 2.45, HBA 7, HBD 3, PSA 143.84, QED 0.49
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: PTUWCOMLTLLKMO-AWQUAADZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.55, ALogP 4.1, HBA 5, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): COc1cccc(Cn2ccc3c(NC4CCOCC4)nc4ccccc4c32)c1
InChIKey: FWFLQHHNUXEXQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.48, ALogP 4.84, HBA 5, HBD 1, PSA 48.31, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(Cl)c(F)c2)CC1
InChIKey: LXSHWRWEVGDSGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.33, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): N#Cc1cc(NCc2ccccc2[N+](=O)[O-])c2cn[nH]c2c1
InChIKey: PZXBJEPXIKNALH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 2.95, HBA 5, HBD 2, PSA 107.64, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5ccccc5Cl)CC4)cc1c23
InChIKey: PMAMAJIUFGBUCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484, ALogP 5.69, HBA 5, HBD 0, PSA 45.67, QED 0.29
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(NCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URSQASKSKBUBLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.59, ALogP 2.82, HBA 8, HBD 4, PSA 111.02, QED 0.3
Compound (SMILES): CC1(C)OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: OMMNSAMDSYRNEF-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 469.42, ALogP 1.47, HBA 10, HBD 2, PSA 139.82, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c(Cl)n3)nc2n1C1CCCC1
InChIKey: LKXGJCAIIDCTPQ-WJOKGBTCSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 695.3, ALogP 6.82, HBA 11, HBD 2, PSA 130.98, QED 0.17
Compound (SMILES): C[C@H](N)C(=O)N(C)C[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: VVDRNCWGZKTBQT-AYGWYOGXSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 329.21
Compound (SMILES): O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: OTYQMZBYEDHPIB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.57, ALogP 4.37, HBA 6, HBD 3, PSA 133.26, QED 0.25
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)cc1
InChIKey: QQHMTJZDXSOMNW-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 488.04, ALogP 5.25, HBA 5, HBD 0, PSA 53.74, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2F)cc1
InChIKey: HKBUSRPVKQXBON-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.55, ALogP 3.1, HBA 5, HBD 3, PSA 101.98, QED 0.41
Compound (SMILES): Cc1ncccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: BQITUVMFZOMWQL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: YIBUFPDRWWKMQF-AFARHQOCSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.64, ALogP 2.06, HBA 8, HBD 3, PSA 116.84, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LFZLXYTXUUROTO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 475.93, ALogP 1.64, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: QJBDJEBKHQXECK-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.46, ALogP 3.27, HBA 3, HBD 2, PSA 77.12, QED 0.64
Compound (SMILES): O=C1C(=O)N(CCCCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: VLRVJBVOJDYBIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 390.44, ALogP 3.4, HBA 4, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): CC(C)(Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O
InChIKey: VKHXJKYGFGXZSS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH incubated for 3 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 16970 nM (pChEMBL 4.769999980926514)
Descriptors: MW 456.37, ALogP 5.35, HBA 5, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): CSc1nnc2ccc(N[C@H]3CC[C@@H](Nc4ccnc(C(F)(F)F)n4)CC3)nn12
InChIKey: GMKXJHWPZHQJQM-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 in human MCF7 cells assessed as MALT1 mediated cleavage of human A20 in cytosol by fluorescence microscopy
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.46, ALogP 3.49, HBA 9, HBD 2, PSA 92.92, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(NCc3cccc(F)c3)nc3[nH]ncc23)n[nH]1
InChIKey: PNUWZKCIGDXYNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 458.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 338.35, ALogP 2.88, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(I)cc1
InChIKey: YSYLJMXLXOALSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.23, ALogP 3.18, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): COc1cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)ccc1F
InChIKey: DGRFHIHEGACPLB-ZIAGYGMSSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZILOINZZGFDOLE-AMNZSHNSSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 611.7, ALogP 0.88, HBA 8, HBD 9, PSA 227.1, QED 0.1
Compound (SMILES): [2H]C([2H])([2H])N1CCC[C@@H]1Cc1c[nH]c2cccc(F)c12
InChIKey: ZXGSXBKTNNCUFJ-KMKPOHAJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor incubated for 90 mins by Microbeta2 scintillation counting analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 232.3, ALogP 2.94, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCCC(=O)NO)c4)nc3c2)c1
InChIKey: ZTFYCCPOFSWSRS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.6, ALogP 4.73, HBA 9, HBD 2, PSA 114.63, QED 0.16
Compound (SMILES): Cc1ccccc1OC/C(=C/F)CN
InChIKey: PFEFFQHUAZJIGH-UXBLZVDNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 195.24, ALogP 2.19, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)C2
InChIKey: PKCVIEAEQWBROQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Enzymatic Activity Assay: The enzymatic activity of Wild Type HPK1 (MAP4K1) Kinase was measured in the presence or absence of an inhibitor compound of the present disclosure by preparation of a reaction mixture containing a fluorescein tagged peptide (2 micromolar final concentration), ATP (Adenosine Triphosphate, 500 micromolar final concentration) and Wild Type kinase (6 nM final concentration) in a buffer system comprising 50 mM HEPES (Buffer), 3 mM MgCl2, 5% w/v Trehalose, 0.01% Brij 35 (Detergent), 0.1% Pluronic F127 (Surfactant), 0.1 mM EDTA (Ethylenediaminetetraacetic acid), 0.1 mM EGTA (ethylene glycol-bis(β-aminoethyl ether)-N,N,N′,N′-tetraacetic acid) and 1 mM DTT (Dithiothreitol) and at a pH of 7.4. The reactions were quenched by the addition of EDTA to a final concentration of 25 mM. A Caliper EZ reader was used to measure the extent of substrate to product conversion.The peptide substrate used in the HPK1 assay was designed based on the amino acid sequence surrounding serine residue 376 of SLP76-Lymphocyte cytosolic protein 2 (a known intracellular substrate of HPK1). This sequence SSFPQSAsLPPYFSQ was modified as follows for use in Caliper assays of HPK1: the serine residues on either side of serine 376 were replaced with alanine, three lysine residues were added at the N-terminus and a fluorescein tag (FAM) was attached to the C-terminus to produce the sequence, FAM-FPQAAsLPPYFAKKK.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.9, ALogP 4.82, HBA 7, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: MZERYISUKXJKKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 268.3, ALogP 2.33, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Br)cc2)cc1
InChIKey: KLZURSWNFBVOBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.28, ALogP 2.43, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-HCOONLMZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1215.47
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: WCGYPEYBFBDXSF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.45, ALogP 3.16, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): CCCOc1ccc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: ZOMQDHLEVLBENQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.47, ALogP 5.63, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: FSHFHBWUJFKAED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.59, ALogP 5.31, HBA 6, HBD 3, PSA 89.05, QED 0.17
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C)c5)CC4)cnn3c2C)cc1
InChIKey: CAXAQKSVUQVNFK-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 453.59, ALogP 4.52, HBA 5, HBD 0, PSA 53.74, QED 0.46
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3O)c(=O)c3ccccc32)cc1Cl
InChIKey: CCJDAJDMXOTKLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from human recombinant S1PR1 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.94, ALogP 2.82, HBA 9, HBD 3, PSA 140.89, QED 0.29
Compound (SMILES): COc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H]3COC[C@H]3O)c12
InChIKey: GUXLMYYFWLSMCP-AEFFLSMTSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: MNK2a In Vitro Kinase Assay (Assay 2): ASSAY SETUP: The inhibition of kinase activity of MNK2a was assessed using pre-activated GST-MNK2a. The white, 384-well OptiPlate F plates were purchased from PerkinElmer. The ADP-Glo Kinase Assay (including ultra pure ATP) was purchased from Promega (V9103). Activated MNK2a was obtained as described in WO2011/104340. The unlabeled eIF4E peptide (NH2-TATKSGSTTKNR-CONH2), differing from Seq. ID No. 5 of WO 2011/104340 by the C-terminal CONH2 group, was purchased from Thermo Fisher Scientific. All other materials were of highest grade commercially available. Compounds are tested in either serial dilutions or single dose concentrations. The compound stock solutions are 10 mM in 100% DMSO The serial compound dilutions are prepared in 100% DMSO followed by 1:27.3 intermediate dilution in assay buffer. The final DMSO concentration in assay will be <3%.In the 384-well plates 3 μl of test compound from the intermediate dilutionis mixed with 4 μl of the activated MNK2 enzyme (final concentration of 10 nM) and 4 μl of the peptide (final concentration of 25 μM)/ultra pure ATP (final concentration of 20 μM), all dissolved in assay buffer. This step is followed by an incubation time of 90 min, then 10 μl of ADP Glo reagent are added, followed by 40 min of incubation. Then 20 μl of kinase detection reagent are admixed. The plates are sealed and after an incubation period of 30 min, the luminescence signal is measured in an Envision reader to determine the amount of produced ADP. All incubation steps are performed at room temperature.The assay buffer consists of 20 mM HEPES, 2 mM DTT, 0.01% BSA, 20 mM MgCl2 and 0.1% Pluronic F-127.Each assay microtiter plate contains wells with vehicle controls instead of compound (1% DMSO in water) as reference for the high signal (100% CTL, high signal), and wells containing a potent MNK2 inhibitor (final 20 μM, 1% DMSO) as reference for low signal (0% CTL, low signal).The luminescent signal generated is proportional to the ADP concentration produced and is correlated with activated MNK2 activity. The analysis of the data is performed by the calculation of the percentage of ATP consumption of activated MNK2 in the presence of the test compound compared to the consumption of ATP in the presence of activated MNK2 without compound. RLU(sample)−RLU(low control))*100/(RLU(high value)−RLU(low control)) [RLU=relative luminescence units]An inhibitor of the MNK2 enzyme will give values between 100% CTL (no inhibition) and 0% CTL (complete inhibition). Values of more than 100% CTL are normally related to compound/sample specific physico-chemical properties (e.g. solubility, light absorbance, fluorescence).IC50 values based on dose response curves are calculated with the AssayExplorer software.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.51, ALogP 2.42, HBA 10, HBD 2, PSA 128.05, QED 0.57
Compound (SMILES): CC(=O)N(Cc1ccccc1OC[18F])c1cnccc1Oc1ccccc1
InChIKey: HSYRKMNHUANBOW-KVTPGWOSSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Ki = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 366.39, ALogP 4.73, HBA 4, HBD 0, PSA 51.66, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1
InChIKey: HTWYZAYGZXELNS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Non-competitive inhibition of jack bean urease assessed as dissociation constant measured upto 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.03, ALogP 6.85, HBA 2, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIKey: HOVSHLIABPDKFC-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.25, ALogP 2.84, HBA 5, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MFURNFAEMKSLIT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 449.6, ALogP 3.14, HBA 6, HBD 3, PSA 89.18, QED 0.31
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1
InChIKey: KVCQGKXGOOUPLT-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 3.75, HBA 5, HBD 2, PSA 82.05, QED 0.43
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(S(C)(=O)=O)ncc21
InChIKey: LZUYOYKXEXENTQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of GST fused recombinant SIK1 in HEK293 cells assessed as effect on CRTC3 phosphorylation at Ser162 incubated for 1 hr in presence of ATP by autoradiography based immunoblotting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.43, ALogP 1.9, HBA 6, HBD 1, PSA 100.46, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc([18F])cc3)n2)cc1
InChIKey: VHGJVDSEBQVHRX-LRFGSCOBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.41, ALogP 4.32, HBA 5, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C)c(C)nc21
InChIKey: YLWKYFSHDVCZRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 2.04, HBA 6, HBD 3, PSA 120.05, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N2CCCC2)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: HALJYBAEKMDDOO-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 3569 nM (pChEMBL 5.449999809265137)
Descriptors: MW 740.3, ALogP 0.4, HBA 8, HBD 5, PSA 178.28, QED 0.14
Compound (SMILES): N#Cc1cccc([N+](=O)[O-])c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NAIRFBBTOYEUSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 356.35, ALogP 4.15, HBA 6, HBD 2, PSA 120.53, QED 0.42
Compound (SMILES): Cn1nc(C(=O)N2CCN(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c2ccccc21
InChIKey: KPALBYLTRZDOII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.46, ALogP 3.46, HBA 6, HBD 0, PSA 47.85, QED 0.54
Compound (SMILES): Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: YCJDODJHTIRWNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1Oc1ccc(NS(=O)(=O)CC)cc1-c1cn(C)c(=O)c2cc(-c3cc(C)c(OCCO)c(C)c3)oc12
InChIKey: ZLZZZIVYOLMVMZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 644.79, ALogP 7.13, HBA 8, HBD 2, PSA 120, QED 0.15
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c(/C=C/c5cc(OC)cc(OC)c5)cc(=O)oc43)o2)cc1
InChIKey: QIMIRHMROLJATG-SNAWJCMRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.48, ALogP 6.4, HBA 6, HBD 0, PSA 71.04, QED 0.28
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccn[nH]1
InChIKey: IZQYRTPRXYJMAX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate as substrate measured after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.51, ALogP 5.69, HBA 9, HBD 3, PSA 126.94, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: MSNDBGHTMCHRQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 604.07, ALogP 6.67, HBA 5, HBD 3, PSA 95.59, QED 0.25
Compound (SMILES): COc1ccc2cc(C3CCCN3C)oc2c1
InChIKey: SZDNKHCPDYMOET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 231.29, ALogP 3.21, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: RQZDFNXWWDYUQI-IFJBLKETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 458.6, ALogP 4.13, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
InChIKey: QKIKTQLOBNLUOX-GOEBONIOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.99, ALogP 2.9, HBA 9, HBD 3, PSA 108.44, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VISMMNWJZQCGHC-WWXZFJFBSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1250.59
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(F)cc32)cc1
InChIKey: PSXLEUCXTBRTSO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 387.46, ALogP 4.9, HBA 3, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H]4CC[C@@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BJAFXPJUBHYAHR-GDIGMMSISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 474.57, ALogP 2.68, HBA 7, HBD 3, PSA 125.85, QED 0.52
Compound (SMILES): Clc1ccccc1Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: NHZNMMAEOYALKY-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 336.78, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): CC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: QLGNKQKFTNLRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 42.78 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.55, ALogP 3.95, HBA 4, HBD 1, PSA 57.7, QED 0.69