lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(C(N)=O)ccc21
InChIKey: YVWCSKRSJPBFSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 285.73, ALogP 2.99, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: ZRKHVDWSWUQPKJ-AFUMVMLFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.51, ALogP 3.59, HBA 9, HBD 4, PSA 147.28, QED 0.22
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1
InChIKey: BFGNGDGWDOFCPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 205.26, ALogP 1.96, HBA 2, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CS(C)(=O)=O)C2
InChIKey: GTVLCHCOKLXHLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.5, ALogP 2.69, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)NC(=O)Cc2ccc(F)cc2)ncc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: ZXAMVJNNDJRGFG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.47, ALogP 4.01, HBA 7, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VKBVKOURJLIITC-CPIJZORTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCC(CSc4nccn4C)CC3)ccc2O1
InChIKey: KVNPWAKYZYTRQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CNC(=O)C1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: URIYZCBXTNEXJL-IBVKSMDESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 508.6, ALogP 2.77, HBA 9, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): O=C(CCCCc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccc(C(F)(F)F)cc3)n2)o1)NO
InChIKey: QAXZYFCMHHCIBX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 495.46, ALogP 5.67, HBA 6, HBD 3, PSA 116.93, QED 0.15
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3n2)cc1OC
InChIKey: FAUQUDLQMVCUDE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 393.49, ALogP 3.5, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1
InChIKey: OJABORXYWINGBT-UHFFFAOYSA-N
Target: Collagenase ColG (SINGLE PROTEIN), Clostridium histolyticum
UniProt: Q9X721
Assay: Inhibition of Clostridium histolyticum collagenase unit of ColG assessed as inhibition constant incubated for 144 seconds by FRET based assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 432.48, ALogP 1.1, HBA 8, HBD 4, PSA 147.47, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](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)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)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](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FNXRMYXIFMHONZ-HUKDYVGWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4224.73
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N3CCC3)cc1)n2CCC(C)C
InChIKey: HTNKYLZCROSXPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.62, ALogP 5.36, HBA 5, HBD 0, PSA 67.67, QED 0.42
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C=O)cc(OCCCN3CCOCC3)c2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: QUOUZMINIBQVEY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING assessed as IFN-beta secretion
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 836.95, ALogP 3.86, HBA 15, HBD 3, PSA 223.8, QED 0.08
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: CKKMTTRRFWJCCL-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence based multimode microtiter plate reader assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 662.22, ALogP 6.61, HBA 9, HBD 4, PSA 150.6, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIKey: AFAPDUQLUWIMPW-LBPRGKRZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 6997 nM (pChEMBL 5.159999847412109)
Descriptors: MW 249.12
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SXFHTGCTQJDRTF-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 402.65
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCc3ccccc32)cc1
InChIKey: RPCMTLXSDIBBNI-QHCPKHFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.49, ALogP 4.41, HBA 3, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1CC1CCOC1
InChIKey: BKRGDZWMDGXZPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 449.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 383.46, ALogP 4.47, HBA 5, HBD 1, PSA 68.62, QED 0.5
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1
InChIKey: BJSIVXYQIGFUCG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Inverse agonist activity at GAL4-tagged mouse PPARgamma LBD expressed in CHO cells measured after 6 hrs by firefly luciferase reporter assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 466.29, ALogP 5.98, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)N2c1ncnc2c1N(C)CC(=O)N2)c1ccc(Cl)cc1
InChIKey: ZXAFEJJOSZHVME-HSALFYBXSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 498.03, ALogP 2.48, HBA 7, HBD 2, PSA 93.7, QED 0.63
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O
InChIKey: ITUSCLRGOZYBSW-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Solid Phase Integrin alphav/beta6 Binding Assay (B-1): Microplates were coated with recombinant human integrin αvβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by four-parameter logistic regression.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.62, ALogP 4.63, HBA 8, HBD 3, PSA 112.5, QED 0.24
Compound (SMILES): N=c1nc(N)c2c(C(F)(F)F)cc(-c3ccccc3)nc2[nH]1
InChIKey: AHLKXFPBCIRJTL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor expressed in CHO cells measured by radioligand binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 305.26, ALogP 2.71, HBA 4, HBD 3, PSA 91.44, QED 0.65
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCC3)ccc12
InChIKey: MWPKIJXVHHDLCZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 246.27, ALogP 1.4, HBA 3, HBD 2, PSA 74.95, QED 0.86
Compound (SMILES): O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: HLOKDFAILZNLKF-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.43, ALogP 2.25, HBA 6, HBD 1, PSA 66.4, QED 0.77
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1OC
InChIKey: TUBVOAQAKUPGHR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in absence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 4.03, HBA 8, HBD 3, PSA 114.3, QED 0.44
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIKey: VSJNDYSHLLWCKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 3.1, HBA 5, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](C)C(=O)O)c1
InChIKey: VEKWMEWDMAYZSN-LADGPHEKSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 559.64, ALogP 4.86, HBA 7, HBD 4, PSA 151.62, QED 0.11
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIKey: DHPUYPJPYZUNAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 540.6, ALogP 4.52, HBA 9, HBD 2, PSA 114.93, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1
InChIKey: IRMSFVCDJOZKRF-LITSAYRRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in HEK293 cells measured after 20 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 564.09, ALogP 6.01, HBA 6, HBD 2, PSA 97.76, QED 0.26
Compound (SMILES): O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O
InChIKey: ZOIOYCAFYGHCOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as downregulation of ERalpha
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 451.48, ALogP 3.05, HBA 9, HBD 3, PSA 115.48, QED 0.49
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(Nc4ccccc4C#N)cc23)ccn1
InChIKey: YILNWNTWLAQENW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: MJTYFRXZEQXMIA-FKIZINRSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 448.84, ALogP 3.62, HBA 7, HBD 1, PSA 81.65, QED 0.49
Compound (SMILES): c1cc(-c2cc3c([nH]2)CCNC3)ccn1
InChIKey: ZLGHBHCWTWHPLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 199.26, ALogP 1.72, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3C(c1ccccc1)c1ccccc1
InChIKey: MLTGINFZLSSFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C 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 = 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 372.9, ALogP 5.84, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-LRTDYKAYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): CCc1cc(-c2c[nH]nc2-c2ccncc2)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: OJJNUBHBTLEDHZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.5, ALogP 4.02, HBA 4, HBD 2, PSA 101.73, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)Cc2ccc(Br)cc2)cc1
InChIKey: NLVQBQDPVQFHRY-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using chromogenic substrate incubated for 1 hr followed by substrate addition measured for 30 mins by microplate photometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.33, ALogP 2.67, HBA 4, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNc2nc(N)nc(N)n2)CC1
InChIKey: QWZAQKYTKIEATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 6652 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.5, ALogP 1.45, HBA 9, HBD 3, PSA 118.45, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTDGLSRULFVAFC-FUWISXPPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.54, ALogP 1, HBA 11, HBD 4, PSA 152.88, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CCC1
InChIKey: IQAAAODLPLVLBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.4, ALogP 4.36, HBA 7, HBD 1, PSA 87.5, QED 0.58
Compound (SMILES): CC(O)COC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OQSFYLORJNENFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.41, ALogP 1.07, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: IXQMIHWLSWEYPU-SIXPOYHZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1135.43
Compound (SMILES): CNC(=O)c1cc(C)cc(-c2cnc3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: QJSDPLBJLHJTJP-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.54, ALogP 3.68, HBA 8, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(SCCN)nc12
InChIKey: ORQQCLLJNPKLIL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/Cyclin T1 expressed in Sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.55, ALogP 3.6, HBA 8, HBD 3, PSA 118.29, QED 0.29
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: VGSSLTPCGYPSOR-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
InChIKey: CHJLMVBYELJCLC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 Y641F mutant using Core Histone and [3H]SAM as substrate incubated for 30 mins to 1 hr by HotSpot kinase assay
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 532.48, ALogP 4.6, HBA 5, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c21
InChIKey: WSLNKDCNHNOGHL-CYBMUJFWSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.37, ALogP 3.41, HBA 6, HBD 1, PSA 61.2, QED 0.79
Compound (SMILES): C[C@]1(CO)COC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: RLZVCLAEDYKXPN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Nc1ccc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)nn1
InChIKey: LHFFKHVGAKIDNO-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.37, ALogP 4.26, HBA 5, HBD 1, PSA 85, QED 0.43
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(C)cc3)C2)cc1F
InChIKey: DGDPBRUTRCRWFD-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)cc1
InChIKey: GBIQEYYBFBGNOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 478.52, ALogP 2.97, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): C#CCNC1CCc2ccccc2C1
InChIKey: RELIUPLDFYVMJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Time dependent inhibition of human recombinant MAOB at 0.25 to 1.25 uM using kynuramine substrate by fluorescence spectrophotometry based L-B plot analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 185.27, ALogP 1.77, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(CCP(=O)(O)O)cc2[nH]c1=O
InChIKey: FFBYVAOYTAGQCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity to GluK3 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.18, ALogP -0.06, HBA 3, HBD 4, PSA 123.25, QED 0.46
Compound (SMILES): Clc1ccc(C#Cc2ccc(Nc3nc4ccccc4c4[nH]c(C5CCCCC5)nc34)cc2)s1
InChIKey: LJPMCVJQNGSQSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.04, ALogP 8.02, HBA 4, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)[C@H](C)C2)cn1
InChIKey: QSPYPBJJEIJUBY-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 549.5, ALogP 3.97, HBA 9, HBD 0, PSA 89.27, QED 0.43
Compound (SMILES): S=c1[nH]nc(-c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3c2)o1
InChIKey: CMRQBURFCFZDLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as inhibition of FLAP-dependent 5-LO product LTB4 formation preincubated for 15 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.46, ALogP 5.52, HBA 5, HBD 2, PSA 79.73, QED 0.38
Compound (SMILES): COc1cccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: DKXQAUQBUSRNHS-PAXAQNQPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 471.51, ALogP 1, HBA 11, HBD 4, PSA 144.01, QED 0.38
Compound (SMILES): NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIKey: YTGLFQLCRVCJCI-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 653.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 442.39, ALogP 5.18, HBA 4, HBD 2, PSA 72.52, QED 0.35
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCCC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: ISOZCNIBAGADHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.38, ALogP 2.1, HBA 7, HBD 1, PSA 97.47, QED 0.83
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3cn[nH]c23)cc(OC)c1OC
InChIKey: BKEVNHGVRXQWRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 325.33, ALogP 2.6, HBA 7, HBD 2, PSA 105.08, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-KWCYVHTRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: ODXLOWHHBMQSMU-VDNDLQMASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.94, ALogP 2.11, HBA 6, HBD 2, PSA 104.45, QED 0.75
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCCC2)cc1
InChIKey: LUSNDONHBJYYRL-FQEVSTJZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.45, ALogP 3.44, HBA 3, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2cc(NC(=O)c3cccc(-c4cnn(C)c4)n3)c(C(F)(F)F)cn2)C[C@H](C)O1
InChIKey: ACPZEELFGRNYMY-OKILXGFUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.46, ALogP 3.76, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2CC(C)C(=O)N3)CC1)c1ccc(Cl)cc1.Cl
InChIKey: DZNFILRIPQRBJZ-ALAWQYECSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 471.01, ALogP 2.69, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
InChIKey: CVBABGVEYUMHNU-LJQANCHMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.51, ALogP 2.87, HBA 8, HBD 2, PSA 131.92, QED 0.44
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc3C2)cc1
InChIKey: WVCSWBQXDVRHDI-DEOSSOPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.48, ALogP 4.15, HBA 3, HBD 2, PSA 85.23, QED 0.6
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1O
InChIKey: OHFKUXRZGXUUES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C 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 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 280.33, ALogP 2.81, HBA 3, HBD 4, PSA 68.28, QED 0.55
Compound (SMILES): O=Cc1ccc(-c2ccccc2OCF)cc1
InChIKey: VWXWDHIJTXVFHJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Competitive binding affinity to human D4R in transfected cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 230.24, ALogP 3.47, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CN1CCN(c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1=O
InChIKey: LNCLNCFOGMZULV-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.42, ALogP 3.22, HBA 5, HBD 0, PSA 56.98, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: FRKWUXZCSLOPIC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cccc2c1OCC(C)(C)C2N
InChIKey: AZPPDSUTCQQITA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE assessed as inhibitory constants for binding the enzyme-substrate complex using S-butyrylthiocholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 207.27, ALogP 2.11, HBA 3, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: WSBLZPMDRDWBNZ-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His6-tagged human wild type STING R232 variant by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 825.96, ALogP 3.56, HBA 16, HBD 4, PSA 237.36, QED 0.08
Compound (SMILES): N#Cc1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: ZYTBRIRSAAUYTD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 439.5, ALogP 4.31, HBA 5, HBD 2, PSA 98.97, QED 0.38
Compound (SMILES): CC(C)n1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: MUKIIGVLQHTSFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 255.32, ALogP 2.42, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CCn1cc(-c2cccc(C(=O)Nc3cc(N4CC[C@@H](C(C)(C)O)C4)cnc3C(F)(F)F)n2)cn1
InChIKey: ONZFJXAFBPQUIU-MRXNPFEDSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.51, ALogP 4.23, HBA 7, HBD 2, PSA 96.17, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: SANCTGKADFWAPI-BUCZBDGVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Irreversible inhibition of human Cathepsin B assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.65, ALogP 5.61, HBA 4, HBD 2, PSA 92.34, QED 0.24
Compound (SMILES): C=CC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-RGBJRUIASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WLNFAZVETQRDTE-SLFMBYJQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: DNMT1 Inhibition Assay: The DNMT1 assays were carried to determine the IC50 with transition state analogs. The reaction (100 μL) containing 50 mM Tris-HCl pH 8.0, 100 mM KCl, 50 ug/mL BSA, 2 mM DTT, 1 μM freshly prepared [Me-3H]-SAM, 1 μM 26 bp hemimethylated DNA substrate and varying concentrations of each inhibitor (0-100 1 μM), incubated at 37° C. with 100 nM DNMT1. The reaction fractions (50 μL) were taken at 2 hours. The methylated DNA was purified by using Micro Bio-spin P-30 columns (Bio-Rad). Purified samples were mixed with 10 mL of scintillation liquid (PerkinElmer), and counted for radioactivity in a Tricarb 2910 TR scintillation counter (PerkinElmer). The values obtained in the absence of DNMT1 in the reaction were used as controls. The assay data were analyzed using GraphPad Prism for IC50 calculations.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.49, ALogP -3.4, HBA 16, HBD 7, PSA 241.94, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCC1)C(=O)N2c1ccc(F)cc1
InChIKey: UMCADXBBKQPBAP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP 3.18, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): COc1cc2nc(NCCCCCCC(=O)NO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: OIHAWFCPBDLPLR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.58, ALogP 3.02, HBA 9, HBD 4, PSA 120.87, QED 0.22
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NC(Cn3cncn3)C(=O)c3ccccc3)ccc2c1
InChIKey: UKHZKXGHBNXWOD-NVHKAFQKSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans SC5314 using Eburicol as substrate preincubated for 20 mins followed by substrate addition and measured after 4 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.49, ALogP 3.61, HBA 6, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3C(F)(F)F)c(N)n2)CC1
InChIKey: QYXCFZQRLROSRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat#D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then quenched by the addition of 5 μl of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat#ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.44, ALogP 3.55, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(B(O)O)ccc21
InChIKey: WMWYVVZMOOUZBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 286.53
Compound (SMILES): CCC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: GDQXEVQGLSPXRS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 873.2, ALogP 9.94, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
InChIKey: DGIHILWHEUNSHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: FNTLYEBGPROJEG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as downregulation of ERalpha
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 540.53, ALogP 3.6, HBA 8, HBD 3, PSA 160.37, QED 0.17
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: DVLBRDUTBJVBQN-RPYGNYITSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 7349 nM (pChEMBL 5.130000114440918)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: LYAYADHVKSFZEM-XMHGGMMESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to wild type A1R (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 76.37 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1144.12
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: HFLXYSRIPKXGOQ-YWEYNIOJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 262.29, ALogP 1.6, HBA 5, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIKey: QYJLBHRAPDJOSO-NVXWUHKLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Biological Assay: CDK4/Cyclin D1: The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % Conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 3.5 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 3 nM (active sites) activated CDK4/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.94, ALogP 3.66, HBA 8, HBD 3, PSA 105.32, QED 0.53