lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4cccc(O)c4)o3)c2c1
InChIKey: NKHBMDXLAKMZHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.43, ALogP 4.47, HBA 4, HBD 3, PSA 70.42, QED 0.42
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCC3)cc2)CC1
InChIKey: VMERACSLFCLHSV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.61, ALogP 3.51, HBA 6, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: LPGJUOMOMHZFOD-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.46, ALogP 1.41, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCC1(C)COC1
InChIKey: MKKNODUCOLIUJT-DPZKWCDVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein using spectrozyme F IXa as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 445.64, ALogP 5.76, HBA 5, HBD 0, PSA 57.12, QED 0.4
Compound (SMILES): Cc1cc(-n2cc(S(=O)(=O)C(C)C)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: AVPFSEBOPFCRPI-AWEZNQCLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.52, ALogP 3.95, HBA 7, HBD 2, PSA 105.56, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PHHFTDLOHUDJSO-VFVHYVJVSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of Eu-INSL5 from human RXFP4 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2076.44
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: WGEYLZWUJAEXSI-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 470.44, ALogP 0.15, HBA 7, HBD 6, PSA 211.57, QED 0.25
Compound (SMILES): COc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIKey: AKIKUUYQRVGMJH-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 444.54, ALogP 3.97, HBA 7, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): Cc1cc(=O)n2nc(SCc3cccc(C(F)(F)F)c3)nc2[nH]1
InChIKey: ZMRNBDZNIGVVOB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET expressed in baculovirus expression system reduction in phosphorylation using tyrosine 6 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.33, ALogP 3.04, HBA 5, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): O=C(OCCCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: JGOLLLMMDGFRBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.38, ALogP 5.66, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): COC(=O)N1CCSC(c2cccs2)CC1
InChIKey: GTUMUZDXWXZZSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 320000 nM (pChEMBL 3.5)
Descriptors: MW 257.38, ALogP 2.99, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1
InChIKey: LSDAHSHHKKHOKE-CQSZACIVSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 244.29, ALogP 3.43, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: KAIWXKBZNMXPEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.47, ALogP 3.59, HBA 4, HBD 2, PSA 85.51, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIKey: KEQQVGSEHOJZJP-FYJGNVAPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.44, ALogP 2.51, HBA 7, HBD 2, PSA 115.26, QED 0.4
Compound (SMILES): C[C@H]1CCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: DNYGSWNXJXELOX-HNNXBMFYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.51, ALogP 3.27, HBA 8, HBD 1, PSA 75, QED 0.69
Compound (SMILES): CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1
InChIKey: KXGGLZVQMDYPEO-ZRDIBKRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type recombinant human SHP2 using H-Glu-Phe-pTyr-Ala-Glu-Val-Gly-Arg-Ser-Pro-Pro-Asp-Pro-Ala-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Malachite Green-reagent based assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 564.47, ALogP 6.38, HBA 6, HBD 2, PSA 87.56, QED 0.19
Compound (SMILES): CCCNNC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: BQGAVSCJXIZWNC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 micro plate reader analysis
Measurement: IC50 = 56.32 nM (pChEMBL 7.25)
Descriptors: MW 284.36, ALogP 2.91, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIKey: NTKPQCCDQCAPJW-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.48, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZUQGKEKPWJBUSX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 835.87, ALogP 7.88, HBA 14, HBD 0, PSA 163.58, QED 0.06
Compound (SMILES): CCCCC/C=C/C=C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LCYPSICJTNPPEJ-LIJLLEJISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine receptor A2A expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by Eu-cAMP tracer-based Envision plate reader analysis
Measurement: EC50 = 10.15 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.5, ALogP 1.11, HBA 11, HBD 5, PSA 163.93, QED 0.16
Compound (SMILES): COc1ccccc1C(ON)c1ccccc1.Cl
InChIKey: XNXSRKDLVVXTOI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 229.28, ALogP 2.67, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1
InChIKey: SRZATJYBFFQUIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay
Measurement: EC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.35, ALogP 4.68, HBA 6, HBD 0, PSA 56.49, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LXSYQNFMNWJJNP-VJAFACETSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Inhibition of Frizzled-7 in HEK293 cells expressing Wnt assessed as reduction in Wnt signaling by firefly luciferase reporter gene assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 3155.75
Compound (SMILES): O=C(Oc1cccc(N2CCOCC2)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: INROWVYUSUEXPE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.45, ALogP 4.04, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(-c4ccccc4Cl)c3)cc2N)cc1
InChIKey: XHURROQTTPBKBN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 483.93, ALogP 4.25, HBA 8, HBD 1, PSA 113.51, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2ccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)cc2)cc1
InChIKey: QOLWTSBRASONEJ-KBVAKVRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 651.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 573.63, ALogP 3.7, HBA 10, HBD 1, PSA 151.9, QED 0.13
Compound (SMILES): Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1
InChIKey: HWVRAXQZLQFQPC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.45, ALogP 4.4, HBA 4, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: ZQNVHGHPRUTARG-AJNCOFRLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4B4
Assay: Inhibition of interleukin-23 binding to mouse interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1486.7
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIKey: BSJZYWSFNCKCDR-VWLOTQADSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of Europium-labeled angiotensin-2 from human AT2 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.66, ALogP 5.36, HBA 6, HBD 3, PSA 93.45, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: DPSDMPGMVRFNHP-NRSMEBEUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 3090.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(C)(C)C
InChIKey: VZCYDVRGCUGSAR-PZUNEJSGSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 716.79, ALogP 3.74, HBA 10, HBD 5, PSA 230.88, QED 0.05
Compound (SMILES): O=C(NCc1ncccc1F)c1cn(CCNCc2nc3ccccc3[nH]2)nc1C(F)(F)F
InChIKey: SXPQKIXFYSQBCV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.42, ALogP 3.03, HBA 6, HBD 3, PSA 100.52, QED 0.28
Compound (SMILES): COc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: VOWMHOISFVDLCZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using as 7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragment 667-676-(2,4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET based florescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.47, ALogP 3.46, HBA 4, HBD 1, PSA 33.73, QED 0.84
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(Cl)ccc4C3)c3cc(Br)ccc32)C1
InChIKey: DOSXJWDLMAYNMV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF addition by luminescence based assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 555.86, ALogP 3.77, HBA 4, HBD 1, PSA 74.65, QED 0.49
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: SMWIKHQGVFQHQV-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 703.22, ALogP 3.47, HBA 11, HBD 2, PSA 187.68, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QBPBVXUXPKMQFE-RRFBFTPKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 3 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1181.45
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12
InChIKey: MGKCTMFWUSMCJX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase E1202G/T1280I/S2197P mutant in HCV genotype 1b infected in human HuH7 replicon cells after 72 hrs in presence of 10% FBS by luciferase-based reporter assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 613.65, ALogP 6.2, HBA 7, HBD 2, PSA 109.47, QED 0.24
Compound (SMILES): Cc1cncn1C(C)C(=O)NCc1cccnc1C1CCCN(C)CC1
InChIKey: LCFCRUDLPGTLCB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 R295Q/W297F/A452M/L453V/L462V/N473H/L495M/Q496L mutant expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 355.49, ALogP 2.66, HBA 5, HBD 1, PSA 63.05, QED 0.9
Compound (SMILES): COc1cccc(-c2cc3c(c(OC(C)=O)c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)c1
InChIKey: YLFXLCQTWLPWCT-XMMPIXPASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 457.53, ALogP 4.96, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: IZWFJOLNDDLZBU-ZDUSSCGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.38, ALogP 1.51, HBA 7, HBD 4, PSA 100.41, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: PWGCLXASZRXSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 0.14, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)c2nc(-c3ccccc3)sc2n1
InChIKey: LPOBTRHTHNJVJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 346.42, ALogP 4.31, HBA 5, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)NS2(=O)=O
InChIKey: FQOBLLWUIGZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 226.26, ALogP 1.13, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: LWJIPYRSNAYBNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Functional Activity (Agonism) on Human S1P1 Receptors (Method A): The CHO-K1-human-S1P1-Aeqorin assay was bought from Euroscreen Fast, Brussels (Euroscreen, Technical dossier, Human S1P1 (Edg1) receptor, DNA clone and CHO-K1 AequoScreen recombinant cell-line, catalog n°: FAST-0197L, February 2010). Human-S1P1-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P1 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 2 independent experiments were performed in single point's measurements.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their ability to inhibit kinase activity of baculovirus-expressed ALK using a modification of the ELISA protocol reported for trkA. Phosphorylation of the substrate, phopholipase C-gamma (PLC-γ) generated as a fusion protein with glutathione-S-transferase (GST) can be detected with europium-labeled anti-phosphotyrosine antibody and measured by time-resolved fluorescence (TRF). In this assay, 96-well plate is coated with 100 μL/well of 10 μg/mL substrate (phospholipase C-γ in tris-buffered saline (TBS). The assay mixture (total volume=100 μL/well) consisting of 20 nM HEPES (pH 7.2, 1 μMATP (Km level), 5 nM MnCl2, 0.1% BSA, 2.5% DMSO, and various concentrations of test compound is then added to the assay plate. The reaction is initiated by adding the enzyme (30 ng/mL ALK) and is allowed to proceed at 37 degrees C. for 15 minutes. Detection of the phosphorylated product can be performed by adding 100 μL/well of Eu-N1 labeled PT66 antibody (Perkim Elmer # AD0041). Incubation at 37° C. for one hour, followed by addition of 100 μL enhancement solution (for example Wallac #1244-10).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)ccc1Cl
InChIKey: RSLFQCNAOMQAIH-WJDWOHSUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using kynuramine as substrate
Measurement: IC50 = 30590 nM (pChEMBL 4.510000228881836)
Descriptors: MW 460.8, ALogP 5.65, HBA 4, HBD 1, PSA 83.11, QED 0.51
Compound (SMILES): CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1
InChIKey: RGYQPQARIQKJKH-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Binding affinity to human NOX5 assessed as inhibition constant
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.86, ALogP 3.4, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BALLNEJQLSTPIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR-1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 1, PSA 95.71, QED 0.55
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP® assay (Molecular Devices, Sunnyvale, Calif., U.S.A.). Compounds were dissolved in 100% dimethylsulfoxide (DMSO). At the day of the experiment, the compound stock was diluted in 3.16 fold steps in 100% DMSO, to obtain a 10-point dilution series, followed by further dilution in IMAP reaction buffer, which consists of 10 mM Tris-HCl, pH 7.5, 10 mM MgCl2, 0.01% Tween-20, 0.1% NaN3 and 1 mM freshly prepared dithiothreitol. Compound solution was mixed with an equal volume of full-length TTK enzyme in IMAP reaction buffer. After pre-incubation of 1 hour in the dark at room temperature, fluorescein-labeled MBP-derived substrate peptide (Molecular Devices) was added and ATP to start the reaction. Final enzyme concentration was 3.9 nM, final substrate concentration 50 nM, and final ATP concentration was 5 μM. The reaction was allowed to proceed for 2 hours at room temperature in the dark. The reaction was stopped by quenching with IMAP progressive binding solution according to the protocol of the manufacturer (Molecular Devices). Fluorescein polarization was measured on an Envision multimode reader (Perkin Elmer, Waltham, Mass., USA). Dose-response curves were fitted to a four-parameter logarithmic equation in XLfit 5 (ID Business Solutions, Ltd., Guildford, U.K.).
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C
InChIKey: CHSDJDLAKKAWCI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.57, ALogP 4.16, HBA 8, HBD 2, PSA 91.21, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1
InChIKey: XVOKFRPKSAWELK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.33, ALogP 4.51, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
InChIKey: FONRCZUZCHXWBD-VGOFMYFVSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1
InChIKey: RFZQYGBLRIKROZ-PCLIKHOPSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of N-terminal His-tagged human PIKfyve expressed in Sf9 insect cells incubated for 1 hr by enzyme assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 413.49, ALogP 3.38, HBA 8, HBD 1, PSA 79.94, QED 0.4
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2
InChIKey: QECMENZMDBOLDR-AWEZNQCLSA-N
Target: Delta and Notch-like epidermal growth factor-related receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFT8
Assay: Inhibition of BET in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.91, ALogP 3.67, HBA 6, HBD 1, PSA 86.16, QED 0.73
Compound (SMILES): CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YAMSXCOVJUUMCT-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged human LSD1 (158 to end residues) expressed in Escherichia coli using (NH2-ARTK(me2)-QTARKSTGGKAPRKQKA-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by mass-spectrometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.5, ALogP 2.49, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of KDM4B (2 to 500 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1
InChIKey: BQNXBSYSQXSXPT-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Mus musculus
UniProt: E2JF22
Assay: Agonist activity at mouse PIEZO1 transfected in HEK293-T-REx cells assessed as activation of intracellular Ca2+ level
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.28, ALogP 4.59, HBA 6, HBD 0, PSA 51.56, QED 0.64
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: CLGWUCNXOBLWFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory Ability Assay: The composition of the assay buffer used in the activity measurement was 50 mM Tris-HCl pH 7.5, 100 mM NaCl, 7.5 mM MgCl2, 3 mM KCl, 0.01% Tween 20, 0.1% BSA, 1 mM DTT. The enzymatic reaction was carried out hereto by using the peptide substrate labeled with ATP of 50 mM concentration and biotin of 0.5 mM concentration. The analysis of an EGFR activity inhibitory effect of the compound was carried out in accordance with the analysis reaction recipe below.Component 1: 4 ml of EGFR wild-type or mutation enzymeComponent 2: 2 ml of compound solutionComponent 3: 4 ml of peptide labeled with ATP and biotinThe enzymatic reaction was initiated by mixing Component 1 and Component 2 first, and then, adding component 3. After the reaction for 2 hours at 37° C., 10 ml of a measurement solution consisting of streptavidin-XL665 provided by Cisbio and anti-phosphotyrosine antibody labeled with europium was added to the enzymatic reaction solution and reacted for 1 hour at ambient temperature. Finally, the ratio of fluorescence values at 615 nm and 665 nm was obtained by using the Envision equipment of Perkin-Elmer, and the enzymatic activity was quantitatively measured, and the inhibitory ability of the compound was confirmed. The measurement values measured at the seven concentrations of the compound were analyzed by using the Prism program (version 5.01, Graphpad Software, Inc.), and IC50 value of the compound was calculated, which is an inhibitory ability indicator.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505, ALogP 3.83, HBA 9, HBD 3, PSA 117.71, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIKey: UQTPDWDAYHAZNT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain incubated for 1 hrs in the presence of ATP by spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.44, ALogP 4.33, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21
InChIKey: BTYSIDSTHDDAJW-LCYFTJDESA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant mouse PARP-2 incubated for 30 mins by liquid scintillation spectrometry method
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 252.27, ALogP 1.84, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 bromodomain (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human RKO cells expressing BRAF mutant assessed as decrease in cell viability after 72 hrs by Cell-titer Glo reagent assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Affinity Biochemical interaction (Radiometric kinase assay) EUB0000627a NUAK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497, ALogP 4.77, HBA 8, HBD 2, PSA 91.85, QED 0.46
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.Cl
InChIKey: JLVFQWFTNVMTEG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1
InChIKey: KWRYMZHCQIOOEB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in Hi5 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.41, ALogP 4.28, HBA 6, HBD 2, PSA 92.27, QED 0.48
Compound (SMILES): N#CSc1cc(SC#N)c(N)nc1N
InChIKey: ZXOBLNBVNROVLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13107
Assay: Inhibition of USP4 (unknown origin)
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 223.29, ALogP 1.39, HBA 7, HBD 2, PSA 112.51, QED 0.57
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in baculovirus infected sf9 cells using (Boc-Lys(trifluoroacetyl)-AMC) as substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1
InChIKey: TWPJJJZCYVFUOA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 351.33, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Binding affinity to Saccharomyces cerevisiae GGPPS
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: JGQPZPLJOBHHBK-UFXYQILXSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 841.39, ALogP 5.24, HBA 12, HBD 3, PSA 194.05, QED 0.1
Compound (SMILES): COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: QYCXWOACFWMQFO-WZWZCULESA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Binding affinity to full length recombinant eIF4A1 (unknown origin) assessed as induction ternary complex formation in presence of AGAGAG by measuring Kd for GGCGGC + ATP complex formation SPR assay (Rvb = 8 +/- 0.3 microM)
Measurement: Kd = 3190 nM (pChEMBL 5.5)
Descriptors: MW 487.56, ALogP 2.78, HBA 8, HBD 2, PSA 108.07, QED 0.55
Compound (SMILES): COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
InChIKey: DXKGQCPIAPTPPB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 5 mins followed by ATP addition and measured after 60 mins by alpha screen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.41, ALogP 3.88, HBA 6, HBD 1, PSA 77.85, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)s3)n2)cc1
InChIKey: LQVDBLSYJRHXNJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.55, ALogP 4.09, HBA 8, HBD 1, PSA 111.72, QED 0.5
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(Cl)c1C(N)=O
InChIKey: LQWXPQRLAHKASJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): CC(C)(CNCCc1nc(C(=O)NCc2ncccc2F)cs1)c1nc2ccccc2[nH]1
InChIKey: FOATWCIRERHJBH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 452.56, ALogP 3.59, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=Cc1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: TVRYEYSLCUPRPL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.55, ALogP 3.88, HBA 6, HBD 2, PSA 86.38, QED 0.44