lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cc2cnccc2[nH]1
InChIKey: BADMYFPDYIWLBR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.45, ALogP 2.27, HBA 4, HBD 4, PSA 98.91, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](N=[N+]=[N-])C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: BJQAAWNPQFGMHC-YUMYIRISSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 492.58, ALogP 2.55, HBA 5, HBD 3, PSA 161.49, QED 0.29
Compound (SMILES): Oc1cccc(CN2[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1
InChIKey: INVOTBFNBSFBGD-OYRHEFFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.48, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: BXVRODNTVCIXSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIPK3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 467.57, ALogP 4.6, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(-c3cnn(CCCCCCC(=O)NO)c3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: NKUPYUFUIQRZCX-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 664.69, ALogP 2.45, HBA 12, HBD 4, PSA 183.49, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cc2Cl)cc1Oc1cnc2[nH]ccc2c1
InChIKey: RJICFKADEHUMJZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 847.39, ALogP 9.76, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2CCc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1
InChIKey: UCPTVOZWVQEEBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: In Vitro Enzyme Activity: Reagents:Base Reaction Buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOCompound Treatment:The test compound was formulated into a 10 mM stock solution in DMSO, which was diluted into 10 concentrations in 3-fold degression, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final concentration of the substrate: 20 μMExperimental Operations:1. The substrate was dissolved in a freshly prepared base reaction buffer.2. A desired coenzyme was added to the above substrate solution.3. The kinase was added to the substrate solution and mixed slowly.4. The solution of the test compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. 33P-ATP (specific activity of 10 μCi/μl) was added to the reaction solution to initiate the reaction.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants was placed onto a P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash off the unbound phosphate, and then the filter paper was dried.9. The radioactivity remaining on the filter paper was determined.10. Kinase activity data was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 439.52, ALogP 4.19, HBA 7, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccccc2)c2oc3ccccc3c12
InChIKey: FXLKYDRCHHTLQW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.28, ALogP 5.48, HBA 2, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FBKBGHFTDSIGLZ-KNPGKMNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 42.44 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.55, ALogP 3.04, HBA 5, HBD 2, PSA 74.94, QED 0.69
Compound (SMILES): C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)cc1
InChIKey: GBTBLCBQDJHJRC-CEXWTWQISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.49, ALogP 0.8, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(C[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MXMQAEPAPMLWRT-WAJOZAFJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 628.84, ALogP 5.05, HBA 8, HBD 2, PSA 113.24, QED 0.34
Compound (SMILES): COc1cccc(-c2cc(C#N)c(=O)n(CC(=O)Nc3ccc(Br)cc3)c2C)c1
InChIKey: JCUXUQJVKUBIJP-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.31, ALogP 4.11, HBA 5, HBD 1, PSA 84.12, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)NCC(C)C)C(=O)O)cc1
InChIKey: FPNCESYOAUSRJV-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 1173.7 nM (pChEMBL 5.929999828338623)
Descriptors: MW 356.44, ALogP 1.28, HBA 4, HBD 3, PSA 112.57, QED 0.62
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc([N+](=O)[O-])cc1
InChIKey: AGABXQTYCAQROR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.27, ALogP 2.16, HBA 5, HBD 2, PSA 103.91, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: HATVZLVCIPCKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 466.51, ALogP 2.95, HBA 6, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCSCC1
InChIKey: UVJMEGGLPSNYNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 496.59, ALogP 2.38, HBA 8, HBD 1, PSA 119.08, QED 0.63
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(C#N)cc1F
InChIKey: NODQNHSJMFELTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 80610 nM (pChEMBL 4.090000152587891)
Descriptors: MW 427.48, ALogP 5, HBA 4, HBD 2, PSA 70.07, QED 0.47
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(N3CCOCC3)c2)n1)c1nccs1
InChIKey: YEQKVHMVTSMQCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 11.52 nM (pChEMBL 7.940000057220459)
Descriptors: MW 528.64, ALogP 3.51, HBA 11, HBD 2, PSA 104.46, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: KDCNRZHAQPRQHC-GQUAHRSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1064.35
Compound (SMILES): Clc1ccc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)cc1
InChIKey: CCGQETNDZUSLTK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-O-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 278.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.9, ALogP 6.33, HBA 5, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3cc4cc[nH]c4cc3C)c3c(N)ncnc32)CC1
InChIKey: JRFCNSBOHGYDLB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 403.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.52, ALogP 3.51, HBA 6, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccccc1
InChIKey: RAQKNQGJRDRXAH-SFTDATJTSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.99, ALogP 2.09, HBA 4, HBD 5, PSA 106.11, QED 0.16
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: ZRSILAUGDKDGPL-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.6, ALogP 4.41, HBA 6, HBD 1, PSA 100.43, QED 0.37
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(OC)c(c2)OC/C=C\CN3)CC1
InChIKey: HQMSWMADUGUYFF-SAGPEPNNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 551.69, ALogP 3.34, HBA 9, HBD 4, PSA 129.74, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(C1CCCOCC1)CC2
InChIKey: DHQWBJLVVAYRSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp recording
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 439.48, ALogP 3.9, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)cc2)CC1
InChIKey: PHLXDZNTGVMWGX-IHWYPQMZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 496.58, ALogP 3.46, HBA 9, HBD 3, PSA 118.44, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: KQAFSYXROGCRFB-LKZWIQFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1056.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KBFIWYBELPJJNL-OXNKRTJPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3927.36
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCC)nn1
InChIKey: LORNJYMBXQTKAS-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation analysis
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 372.51, ALogP 2.77, HBA 6, HBD 2, PSA 72.2, QED 0.39
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1C
InChIKey: CQKQWWHEDKNMHH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 334.38, ALogP 4.51, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)C1=O)NCC(F)(F)F
InChIKey: BXIQSHSRUREBOZ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant DDR2 (unknown origin) expressed in Escherichia coli BL21 by DiscoverX KINOMEscan assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 514.51, ALogP 2.52, HBA 5, HBD 2, PSA 101.64, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)C(F)(F)F
InChIKey: KYPQUQARPVLCEI-SANMLTNESA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of human ULK2
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 571.67, ALogP 6.31, HBA 7, HBD 1, PSA 71.76, QED 0.26
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cnc2ccccc2c1
InChIKey: CIOZNNWTIBDRNQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.5, ALogP 4.27, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CC(=O)N1c2nc(=O)cc(C)n2C(c2ccc(Br)cc2)N1C(C)=O
InChIKey: ILZXBPMEYIPBJP-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) using 5-FAM-Pro-Leu-OH as substrate by fluorimetric assay
Measurement: IC50 = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.23, ALogP 1.99, HBA 5, HBD 0, PSA 75.51, QED 0.75
Compound (SMILES): CCNc1nc(-c2ccc(I)cc2)nc2ccccc12.Cl
InChIKey: UQJFLVXUIHMERE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 50 mins by EROD assay
Measurement: IC50 = 1497.67 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.21, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2cccc(c2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GBWLZSRRLJETHI-YDPTYEFTSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(COCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: QGGCAKYVNZTPQZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 123.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 600.09, ALogP 7.67, HBA 7, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1
InChIKey: QUCVXIHKWBYLLK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 381.44, ALogP 5.12, HBA 4, HBD 0, PSA 50.75, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccco2)C(=O)c2ccccc2)cc1
InChIKey: BFCCVBYNGWNEDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.37, ALogP 3.24, HBA 4, HBD 2, PSA 82.78, QED 0.53
Compound (SMILES): O=C(O)c1csc2cc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)ccc12
InChIKey: ZDKVIIRUWCGPBC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 597.56, ALogP 8.65, HBA 6, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cnccn1
InChIKey: HKASPIKWGUTHRG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 324.43, ALogP 2.51, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIKey: BQMYAAKMHSSXAE-RLWLMLJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 533.63, ALogP 5.12, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccc(O)cc2)c2oc3ccccc3c12
InChIKey: XEAMEASDPYWPFV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 390.28, ALogP 5.19, HBA 3, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc2c1/C(=C/c1ccc3[nH]cnc3c1)C(=O)N2
InChIKey: RQCDZJBGJCMBNC-XFFZJAGNSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 291.31, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PJRNMXOGBIHZFJ-SGQYCBJISA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 588.72, ALogP 0.92, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cccc(c1)OC/C=C\CN2
InChIKey: SJUUEGDACCVJFO-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.4, ALogP 2.72, HBA 6, HBD 3, PSA 88.17, QED 0.73
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIKey: PJQPJBHSQOYUNS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.92, ALogP 5.65, HBA 2, HBD 2, PSA 48.13, QED 0.45
Compound (SMILES): CCCNC(=O)c1ccc(N2CC[N+](CC)(CC)CC2)cc1.[I-]
InChIKey: TWGXKAZQBLBZFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Partial agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 304.46, ALogP 2.5, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCCCCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: ZBMUUQXIFSVFNJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 332.49, ALogP 2.64, HBA 4, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(C1CCOCC1)CC2
InChIKey: ZJBNHHVHVYQKMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp recording
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 425.45, ALogP 3.51, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cnn2cc(F)cnc12
InChIKey: KDUNYRYIQJYBAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 451.46, ALogP 2.77, HBA 9, HBD 1, PSA 107.94, QED 0.5
Compound (SMILES): O=C(c1ccnc2ccc(C3CC3)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: XQQJMZIMHMGOOZ-AWEZNQCLSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of human OAT1 expressed in MDCK-II cells using 6-carboxyfluorescein as substrate
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 427.45, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: AIBLOKHTHYUQMA-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 357.8, ALogP 3.25, HBA 5, HBD 3, PSA 87.38, QED 0.49
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(=O)oc12
InChIKey: ZOJSQRGNAWLXNW-UXHLAJHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.58, ALogP 6.82, HBA 7, HBD 1, PSA 76.72, QED 0.16
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: OYYVXZDQIZNZGA-ZGJXQXJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 214.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): O=C1Nc2cccc(OC3CCOC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: FSTYEVLASKHVGG-ZSOIEALJSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.37, ALogP 3.22, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2nccc3ccccc23)n1)C(=O)NCc1ccccc1
InChIKey: CPOUBCIXTQYKFZ-NDEPHWFRSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 618.14, ALogP 5.93, HBA 5, HBD 5, PSA 135.65, QED 0.05
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1
InChIKey: PTFFMSKYSLJXBT-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.52, ALogP 4.07, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: FHIFVYKWPHPFEV-UKILVPOCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 566.13, ALogP 4.63, HBA 6, HBD 2, PSA 105.54, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2cccc(O)c2)C[C@H](C)N1CCCc1ccccc1
InChIKey: DXAPMHJPTXSTBJ-HDICACEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.47, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2[nH]1
InChIKey: CZQSSCGZCCSAEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.35, ALogP 3.2, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CNCC3
InChIKey: ARDGFKHLPMTPNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.29, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): NCC(=O)NCCCCCCCn1nnc(-c2ccccc2)n1
InChIKey: YHCGLLFRCIJLAA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.41, ALogP 1.37, HBA 6, HBD 2, PSA 98.72, QED 0.64
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: VNBMKZUSSVVINS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 4.96, HBA 3, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIKey: AYCDWDIRBMEFHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.47, ALogP 6.15, HBA 3, HBD 2, PSA 46.28, QED 0.34
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: OEVFASUCDHLDPI-XSDYURQESA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 2602.01
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN(CC)CC)cc3OC)c12
InChIKey: GGIFXPRNUJZSSA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 3932 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.55, ALogP 3.52, HBA 8, HBD 2, PSA 94.12, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2occc2c1
InChIKey: RDNQOZRZXISIIW-UHFFFAOYSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of laforin (1 to 331 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 248.12, ALogP 2.66, HBA 2, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: GDCSGQRQNDVXAO-CQDXIZGSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 59.31 nM (pChEMBL 7.230000019073486)
Descriptors: MW 552.61, ALogP 6.05, HBA 7, HBD 2, PSA 109.34, QED 0.24
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XOZOBGVZUJFJED-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 465.36, ALogP 1.82, HBA 7, HBD 5, PSA 154.24, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(C3CCCN3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UUTXGQGNXDFLMZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 772.88, ALogP 8.23, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]7O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XZVURRUJYUIZCI-HSDHERCRSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to RBD domain of SARS-CoV-2 spike protein assessed as dissociation constant by Isothermal Titration Calorimetry
Measurement: Kd = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1435.55
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)c(O)c1
InChIKey: MCPFUTGPZPJDTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 341.13, ALogP 3.26, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Oc1ccccc1N1[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIKey: ADTJZKOHWAHSRJ-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CCN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SFVAXTDSMFBYNW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841, ALogP 9.14, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: OHILJLFYAQLWHB-XMHGGMMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 559.7, ALogP 6.59, HBA 6, HBD 4, PSA 109.14, QED 0.11
Compound (SMILES): Oc1cccc(N2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: BVLZIQUNGHDQHD-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C1Nc2cccc(OC3CCNCC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: GEWYCLDNMSKZLN-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.42, ALogP 3.19, HBA 4, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3cc[nH]n3)c2n1
InChIKey: ZTZBUSHDVKOLBK-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 401.49, ALogP 2.01, HBA 7, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): CN1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: QMWATNHBLZEORZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 446.55, ALogP 2.8, HBA 6, HBD 2, PSA 77.81, QED 0.47
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)(C)C
InChIKey: RDXWMBUEAFAGFE-ZJPYXAASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 432.52, ALogP -0.29, HBA 5, HBD 4, PSA 141.83, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: GQCAXJADSNHZTE-ZOQWVVMKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1194.45
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: SCXVPGZPOLNLJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.64, HBA 4, HBD 3, PSA 68.97, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: UYKCLXRCKOZAIU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 445.55, ALogP 4.42, HBA 7, HBD 2, PSA 97.39, QED 0.46
Compound (SMILES): CCN(c1ccccc1)c1n/c(=N/Cc2ccc(-c3ccccc3)o2)ss1
InChIKey: USOABWYTGIGCFB-XDOYNYLZSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR analysis
Measurement: Kd = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.54, ALogP 5.72, HBA 6, HBD 0, PSA 41.63, QED 0.39
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2c(Cl)cccc2CN1C#N
InChIKey: XJNFFDONFPGFOJ-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDAN as substrate measured after 60 mins
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 601.92, ALogP 5.6, HBA 6, HBD 0, PSA 86.11, QED 0.35
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccc(C=O)cc4)c3c2)c1
InChIKey: YNLZITIRTUSLKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 4.82, HBA 4, HBD 2, PSA 87.74, QED 0.36
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC(CN3CCCC3c3ccccc3C3CC3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: LCEQONYGQQAIEI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 805.96, ALogP 7.37, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
InChIKey: KTXIDFFZCOJFLJ-JCTONOIOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 522.68, ALogP 3.45, HBA 8, HBD 2, PSA 113.24, QED 0.49