lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCNC)Cc1c(-c2cc(C)cc(C)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12
InChIKey: OVIFVLVJLJPJEZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 457.58, ALogP 3.81, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): CCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WPBXYXMULDUMHW-KXBFYZLASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 327.42, ALogP 3.43, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4n3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AKHNSDCQWFJNJI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): Nc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: ZCJZGAMBGOPNSV-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.64, ALogP 5.48, HBA 6, HBD 4, PSA 125.79, QED 0.14
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.Cl
InChIKey: GOAHQIOTMBQKKQ-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.8, ALogP 4.36, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: DEQCFSACIVEXND-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.95, ALogP 3.6, HBA 9, HBD 2, PSA 139.74, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O
InChIKey: RSBWUUOKMMINBY-PMACEKPBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28alpha incubated for 1 to 2 hrs by fluorescence microplate reader assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.3
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccncc3)CC2)c1
InChIKey: YTRWDALSIVPPCW-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 326.4, ALogP 2.23, HBA 6, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CNc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C(C)(C)C
InChIKey: YWMRNOUYLNCRCH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.42, ALogP 4.44, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CCN1CCN(C(=O)CS(=O)(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1
InChIKey: MAKLQLGGXQPLRV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using peptide substrate incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 651.21, ALogP 3.75, HBA 11, HBD 2, PSA 150.9, QED 0.31
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: PMFYIRQUBJSCJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 730.82, ALogP 7.16, HBA 10, HBD 2, PSA 147.18, QED 0.09
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)CC1
InChIKey: PULNHRRGQQQAGZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.68, ALogP 4.25, HBA 7, HBD 4, PSA 117.86, QED 0.25
Compound (SMILES): COc1ccc2ncc(=O)n(CCCCN3CCN(c4cccc5sccc45)CC3)c2c1
InChIKey: SGBPCRMSBHXSHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as decrease in intracellular calcium flux preincubated with calcium followed by compound challenge and measured after 10 mins by FLIPR method
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.59, ALogP 4.22, HBA 7, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): C/C(=N\NC(=S)NCCCCCC(=O)NO)c1ccc(F)cc1
InChIKey: MEZNEOSGOHNEJC-WOJGMQOQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 62.86 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.42, ALogP 2.08, HBA 4, HBD 4, PSA 85.75, QED 0.19
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCOCCOCCOCCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: ZXTWHYBZUKETDM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 635.68, ALogP 2.79, HBA 14, HBD 3, PSA 195.18, QED 0.09
Compound (SMILES): C#CCCCCc1cn(-c2ccc(O)cc2)nn1
InChIKey: WGDYOSQQFDVMOT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 241.29, ALogP 2.32, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CC[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: OJZHUKKBXRODNV-CHWSQXEVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N4CCN(C)CC4)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: YGKQELHBAUZPPA-HMIXDJPHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.353 nM (pChEMBL 9.449999809265137)
Descriptors: MW 919.1, ALogP 6.43, HBA 10, HBD 4, PSA 181.12, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cncc5[nH]4)c3n2)c1
InChIKey: HVARZDRDOQDRTC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.03, ALogP 6.32, HBA 7, HBD 3, PSA 125.13, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: FWBULGFXPCEZCW-RLOJTGAKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 527.7, ALogP 1.63, HBA 11, HBD 5, PSA 143.37, QED 0.22
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C2CC2)Oc2cnccc2-3)c1
InChIKey: IMUQMJFWSHDHRX-GZAIGYLVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 400.48, ALogP 5.09, HBA 4, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(F)F
InChIKey: YJZXOHCPDWISMV-GYCJOSAFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 472.56, ALogP 4.4, HBA 5, HBD 2, PSA 60.08, QED 0.51
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: PWFRKFVFXTYALZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 441.45, ALogP 4.11, HBA 4, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)cc(OC)c1OC
InChIKey: IBVPBSGLTHYJNX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.4, ALogP 3.59, HBA 6, HBD 4, PSA 121.91, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(C#N)cc3)o2)cc1S(N)(=O)=O
InChIKey: JNFQGORLTRRYND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.23, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: OQWWPGFZOFJMCP-DCKQJDKTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 5223.88
Compound (SMILES): CCCCCCCc1cn(Cc2cc(OC)c(O)cc2I)nn1
InChIKey: UKWMUTHXNYJMDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as effect on intracellular calcium level by FLOU-4 dye based fluorescence spectrometry
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 429.3, ALogP 4.16, HBA 5, HBD 1, PSA 60.17, QED 0.48
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccn(C(F)F)c(=O)c1
InChIKey: RGPXNWIEBIICBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.19, ALogP 2.66, HBA 4, HBD 0, PSA 39.82, QED 0.8
Compound (SMILES): O=C1NN=C2CN(S(=O)(=O)C3CC3)Cc3[nH]c4cc(F)cc1c4c32
InChIKey: JJIUFASTARPKEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.36, ALogP 1.06, HBA 4, HBD 2, PSA 94.63, QED 0.85
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)C2)C(C)(C)C)cc1
InChIKey: XUJMNOQMXWVXQE-STHBVIMFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 assessed as reduction in methyltransferase activity using histone 4 peptide as substrate in presence of [3H]SAM incubated for 30 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1101.34
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1)c1cc(F)ccc1F
InChIKey: NPVVAEDMCPEANH-CYBMUJFWSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.45, ALogP 2.96, HBA 6, HBD 2, PSA 77.8, QED 0.69
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC
InChIKey: UJBNMVVJVRQAIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.67, ALogP 3.64, HBA 9, HBD 4, PSA 130.16, QED 0.22
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1cccnc1
InChIKey: DFFIWNDMVSTYGT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 266.26, ALogP 1.01, HBA 7, HBD 1, PSA 99.58, QED 0.74
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CZBCNVSKKPEYAC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.91, ALogP 5.32, HBA 4, HBD 0, PSA 40.8, QED 0.4
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIKey: YXQKBQLVKBUCLZ-UPJWGTAASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): CN1CC(NC(=O)c2cccc(CNC(=O)c3ccc4c(c3)COc3cnccc3-4)c2)C1
InChIKey: DBKFQGAJZUOGMZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.49, ALogP 2.61, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: ALIDHAHGIJCPSV-PSASIEDQSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Biological Activity of Examples 1 to 30: The inhibitory effects of Examples 1 to 30 on the activity of Human Arginase 1 and Arginase 2 activity were quantified by measuring the formation of the thiol group from thioarginine using recombinant Arginase 1 or Arginase 2 produced from E. coli. The thiol group was detected with Ellman's reagent, 5,5′-dithiobis(2-nitrobenzoic acid) (DTNB). DTNB reacts with the thiol to give the mixed disulfide and 2-nitro-5-thiobenzoic acid (TNB) which is quantified by the absorbance of the anion (TNB2−) at 412 nm.The assays were run in clear 384 well plates (Greiner cat no: 781101). Various concentrations of Examples 1 to 30 in 300 nL DMSO were dispensed to assay plates using an Echo acoustic dispenser immediately followed by plate sealing and centrifugation. Two pre-mixes were prepared from reagents thawed immediately before addition to assay plates. Pre-mix one comprised human Arginase 1 or human Arginase 2, at a final concentration of 5 nM and 0.5 mM DTNB in assay buffer, 45 mM HEPES pH7.5, brij 35, 0.045% (w/v) and 100 μM MnCl2. Pre-mix two comprised freshly thawed 0.5 mM thioarginine in assay buffer. Fifteen microlitres of pre-mix one was dispensed to assay plates containing Examples 1 to 30, centrifuged and incubated for 30 minutes at room temperature prior to adding fifteen microlitres of pre-mix two.Assay plates were centrifuged prior to reading absorbance at 412 nm in a Pherastar multi-mode plate reader to collect data at time point 0 (T0). The plates were incubated at room temperature for 60 min prior to reading again to collect data at time point 1 (T1). Data is derived by subtracting the A412 signal measured at T0 (time point 0) from that measured at T1 (time point 1). The data was transformed to % effect using the equation:Compound % effect=100*[(X−min)/(max−min)], where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 244.1
Compound (SMILES): O=C(Nc1cnccc1Cl)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIKey: KZLTXXPHAJNLBB-SBUREZEXSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.37, ALogP 5.53, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: GDLPWJVKIULAIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cl.Cl.Fc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CCNC2)cc1
InChIKey: JVKZITHPBPMQFF-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 581.64, ALogP 7.13, HBA 5, HBD 2, PSA 55.41, QED 0.21
Compound (SMILES): Cc1nc(NC(=O)NC[C@H](C)OCC2CCC2)sc1C#Cc1ccncc1
InChIKey: JREFRLFRXGNNSQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 384.51, ALogP 3.57, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nnco2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: UNEASURHONSSSD-WUVYZUJSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.54, ALogP 5.09, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: KLQOGXRJHFIGAB-XWIAVFTESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 491.88, ALogP 5.21, HBA 5, HBD 1, PSA 71.01, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
InChIKey: HYQGRYRHNUHTJF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.103 nM (pChEMBL 9.989999771118164)
Descriptors: MW 566.65, ALogP 4.96, HBA 6, HBD 2, PSA 113.01, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: YZNCNMQLYFVHNO-DLBZAZTESA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.94, ALogP 1.07, HBA 7, HBD 3, PSA 112.4, QED 0.65
Compound (SMILES): CCOc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: LPOGJMBYZMVYQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.49, ALogP 5.05, HBA 7, HBD 1, PSA 95.7, QED 0.4
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(F)cc1
InChIKey: SQPXDRNKYSMQQD-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.66, ALogP 4.24, HBA 10, HBD 2, PSA 113.33, QED 0.32
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(-c5ncccn5)c4n3)cc(C(F)(F)F)c2C1=O
InChIKey: QWLPXHNNUXMBRO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.47, ALogP 4.21, HBA 7, HBD 1, PSA 102.3, QED 0.47
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1
InChIKey: MADKUCIXIPQQBS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.45, ALogP 4.81, HBA 5, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): Cn1cc(-c2ccccc2F)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: QZHPNAKQERGIOM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.54, ALogP 4.44, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)[C@@H]1C
InChIKey: MHNMIXAVOLTFGT-PHGLEFOZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 301.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)no1
InChIKey: OZLYWCFQUPJGPJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 741.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.42, ALogP 5.42, HBA 5, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(F)cc5)cc4)C3=O)n(C3CC3)c2c1
InChIKey: NDOXPBRLGNIIBT-XIFFEERXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-induced luciferase expression incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 637.76, ALogP 7.41, HBA 6, HBD 0, PSA 87.98, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HPPZWGKNLWSQRW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected insect cells using RHKKAc-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 502.6, ALogP 4.94, HBA 6, HBD 4, PSA 122.55, QED 0.24
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F
InChIKey: CRBIBFLRQNHOTI-PEBXRYMYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 494.51, ALogP 4.45, HBA 5, HBD 2, PSA 60.08, QED 0.38
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: CGXBXXLBOCJTKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 2.34, HBA 7, HBD 3, PSA 129.28, QED 0.56
Compound (SMILES): CCOCCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: TXLHRMYSOCEGAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.56, ALogP 4.37, HBA 7, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): Cn1cc(-c2ccccc2Cl)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: JOTWCQOEGOFTBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 526, ALogP 4.95, HBA 5, HBD 4, PSA 122.01, QED 0.23
Compound (SMILES): Cc1cccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SWQSOOOMILGDNL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.58, ALogP 4.61, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): CCCCCCc1cn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)nn1.[Na+].[Na+]
InChIKey: IUYMSGCGWSEUQO-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.24, ALogP 0.4, HBA 6, HBD 5, PSA 166, QED 0.31
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)csc12
InChIKey: RKWGGMMONQXROB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 513.91, ALogP 4.4, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1ncc[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: HTPBZVZTJWZQPM-MHECFPHRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.55, ALogP 3.87, HBA 4, HBD 3, PSA 96.11, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OCCCN1CCOCC1
InChIKey: IRSGDZDZHBYGFK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 593.66, ALogP 6.21, HBA 9, HBD 2, PSA 120.21, QED 0.21
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(c3ccccc3Cl)C2)cc1
InChIKey: SZKFUCUXYDPVOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 25560 nM (pChEMBL 4.590000152587891)
Descriptors: MW 496.35, ALogP 5.29, HBA 6, HBD 0, PSA 77.04, QED 0.38
Compound (SMILES): O=C(Cc1cccc(N(CCCl)CCCl)c1)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: QGNKAWRJOHQHFT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as effect on kynurenine level incubated for 48 hrs by p-dimethylaminobenzaldehyde based assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 617.31, ALogP 4.27, HBA 8, HBD 4, PSA 127.91, QED 0.06
Compound (SMILES): CC(C)C(CC1C(=O)NC(=O)N1C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: JGFOJXYVINHAHZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.47, ALogP 4.01, HBA 3, HBD 2, PSA 82.27, QED 0.61
Compound (SMILES): Fc1cccc2nn3cc(Br)cnc3c12
InChIKey: MQXWVJKYNMIKFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.07, ALogP 2.78, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4cc(C)c(C(=O)O)c(C5CC5)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RQJXYYPRJPPTAP-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 505.62, ALogP 6.84, HBA 3, HBD 2, PSA 86.29, QED 0.3
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1
InChIKey: AUAISHIWOQUSGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.66, ALogP 4.83, HBA 7, HBD 3, PSA 118.72, QED 0.29
Compound (SMILES): CN1CCC(C(=O)Nc2cc3cc(-c4cnsc4)cnc3cn2)CC1
InChIKey: SOKQATTXZCPXFH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.03, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccccc1
InChIKey: HNJGQDNKZPBXSZ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.53, ALogP 4.77, HBA 8, HBD 3, PSA 135.12, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2ccc(C3CC3)cc2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(C(=O)/C=C/CN4CCCC4)CC3)c12
InChIKey: ZUQACMSOEMWACN-SNAWJCMRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 604.73, ALogP 6.47, HBA 5, HBD 2, PSA 94.22, QED 0.22
Compound (SMILES): CC1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(c7ccc(NC(=O)CCCCCCC(=O)NO)cc7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: WNAHLDHLRFYMBG-FJCZYIGASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 822.1, ALogP 8.34, HBA 8, HBD 3, PSA 159.91, QED 0.12
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: DEWWEOOVJREFIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 511.59, ALogP 3.37, HBA 9, HBD 3, PSA 138.44, QED 0.36
Compound (SMILES): CC[C@@](C(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: RHQPXBHOFIZXKG-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.92, ALogP 3.99, HBA 5, HBD 1, PSA 77.4, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3ccccc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: WJVYGRDGVXCDAY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 2232 nM (pChEMBL 5.650000095367432)
Descriptors: MW 587.79, ALogP 7.2, HBA 8, HBD 2, PSA 96.45, QED 0.21
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2CCOC2)cc1-n1cc(NC(=O)Nc2c(F)cccc2Cl)cn1
InChIKey: VPVAOTNNZQMZSM-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.92, ALogP 4.2, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccn2)CC1
InChIKey: NPKLPPFDSUXDBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 506.63, ALogP 3.73, HBA 8, HBD 2, PSA 123.33, QED 0.43
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccc3cn2)n1
InChIKey: WRHRWHXBYYUTFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): CCCOCCNC(=O)Nc1nc(C)c(C#Cc2ccncc2)s1
InChIKey: UWRYBMTZPPMGJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.44, ALogP 2.79, HBA 5, HBD 2, PSA 76.14, QED 0.62
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(OS(=O)(=O)F)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: RUICQBSNQUGNNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 48 hrs by pico-green reagent based fluorescence analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 481.85, ALogP 2.53, HBA 9, HBD 1, PSA 140.48, QED 0.48
Compound (SMILES): CC(C)C(/C=C1/C(=O)NC(=O)N1C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: VQPAFBLVUURBLK-MTJSOVHGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.46, ALogP 4.14, HBA 3, HBD 2, PSA 82.27, QED 0.49
Compound (SMILES): Fc1cccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: LNDZMYHGWLSAGJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation at Tyr 1234/Tyr1235 residues in human NCI-H1993 cells incubated for 4 hrs by HTRF assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.45, ALogP 4.08, HBA 4, HBD 2, PSA 58.53, QED 0.57
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JHLDGEVEPFCIIL-FZUWRBLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1115.33