lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
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 His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.6, ALogP 4.52, HBA 9, HBD 2, PSA 114.93, QED 0.34
Compound (SMILES): CN(C)[C@H]1Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIKey: DCCSKCKYZIBFQY-QKDODKLFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.74, ALogP 1.47, HBA 7, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: PFLCICMDSUJAHL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 758.17, ALogP 4.19, HBA 14, HBD 7, PSA 280.96, QED 0.06
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 N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 564.09, ALogP 6.01, HBA 6, HBD 2, PSA 97.76, QED 0.26
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccc(C#Cc3ccc(CN4CCC(O)CC4)cc3)cc2C1=O
InChIKey: KMUZGSAUMCIVDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 592.73, ALogP 3.98, HBA 8, HBD 2, PSA 103.59, QED 0.33
Compound (SMILES): O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O
InChIKey: ZOIOYCAFYGHCOY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 86.41 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.48, ALogP 3.05, HBA 9, HBD 3, PSA 115.48, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c1
InChIKey: AATIUQCPEJEGQG-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BKca channel (unknown origin) by cell based method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.35, ALogP 4.9, HBA 5, HBD 2, PSA 66.37, QED 0.43
Compound (SMILES): CCCCCCCCCCn1cc[n+](CCc2ccc(O)cc2)c1C.[Br-]
InChIKey: IDPOLAKAVCLGKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 27.87 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.54, ALogP 5.17, HBA 2, HBD 1, PSA 29.04, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1
InChIKey: HRMXRSPDEBHVSW-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 397.48, ALogP 2.67, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CCC(O)CN1C(=S)NC(c2ccccc2)C(C(C)=O)=C1C
InChIKey: JHWDXPSKBRLJJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 318.44, ALogP 2.55, HBA 3, HBD 2, PSA 52.57, QED 0.82
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 full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
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 N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.9, ALogP 5.84, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1)B(O)O
InChIKey: VZBWAGAHPWKPAW-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 > 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.13
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 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 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): Nc1nnc(-c2ccc3[nH]ncc3c2)s1
InChIKey: XLVRZABZGDKROM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 217.26, ALogP 1.66, HBA 5, HBD 2, PSA 80.48, QED 0.65
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), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor-de-lys substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.33, ALogP 2.67, HBA 4, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: QGCOQHXZYQMPTQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged biotinylated BRD4 BD1 (unknown origin) assessed as dissociation constant by biolayer interferometry analysis
Measurement: Kd = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.91, ALogP 4.28, HBA 7, HBD 1, PSA 97.23, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNc2nc(N)nc(N)n2)CC1
InChIKey: QWZAQKYTKIEATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 6521 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.5, ALogP 1.45, HBA 9, HBD 3, PSA 118.45, QED 0.55
Compound (SMILES): Cc1ccc(OCC2CC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: WSFJLXCICKRBGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 436.48, ALogP 5.63, HBA 4, HBD 1, PSA 64.99, QED 0.45
Compound (SMILES): CN(CCCOc1ccc([N+](=O)[O-])cc1)C(=O)c1cnc(CC(=O)c2cccs2)nc1
InChIKey: FJTAEXLOOHICDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 3.41, HBA 8, HBD 0, PSA 115.53, QED 0.21
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCC(c3ccncc3F)CC2)c1
InChIKey: VTESKQIPCVPXGS-CQSZACIVSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 357.43, ALogP 3.88, HBA 3, HBD 1, PSA 54.46, QED 0.9
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 498.54, ALogP 1, HBA 11, HBD 4, PSA 152.88, QED 0.35
Compound (SMILES): C=CCOC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: VQQCCBQHEIZHIS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Bax BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.38, ALogP 6.18, HBA 4, HBD 1, PSA 71, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c[nH]c2ccccc12)C(N)=O
InChIKey: VAJXCOOOHQEYIJ-DWUWLRCLSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO cells measured by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1601.96
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(/C=C/c3ccc(OCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCN4CCC(Oc5ccccc5Cc5ccccc5)CC4)C(C)C)C(N)=O)cc3)=[N+]1[B-]2(F)F
InChIKey: LCCSNJXNSDFJQI-ZEZSNTLFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1216.21
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc(-c7ccccc7)cc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: KGCQPNZLZFAINN-YHOFCQOESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 825.63, ALogP 1.6, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: YTIZPNXHBYIGNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 500.37, ALogP 4, HBA 6, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): C[C@H]1C[C@H](C)Oc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: OKPHKEBKWFZNHM-RYUDHWBXSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 409.88, ALogP 4.17, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): CC(O)COC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OQSFYLORJNENFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1135.43
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1C1CCCN(C)C1
InChIKey: YFEGRGXPXAYBGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 441.36, ALogP 5.84, HBA 5, HBD 1, PSA 54.18, QED 0.42
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555L mutant 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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 460.54, ALogP 3.68, HBA 8, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: LBSCIFOFCMWXSU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 (unknown origin) pre-incubated for 5 mins followed by substrate addition and measured after 30 mins in presence of ATP by microtitre plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.78, ALogP 4.8, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1cccc(CC(=O)N(CC2CC2)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: INSNGTFXDDOTII-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 681.86, ALogP 6.73, HBA 6, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(SCCN)nc12
InChIKey: ORQQCLLJNPKLIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin D1 (unknown origin) expressed in Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.55, ALogP 3.6, HBA 8, HBD 3, PSA 118.29, QED 0.29
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccc(F)cc1)C2)c1ccc(F)cc1
InChIKey: HYJHQVKMJDLRRC-AEMJNJESSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 357.44, ALogP 4.48, HBA 2, HBD 1, PSA 23.47, QED 0.85
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 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): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccccc3)o2)c(F)c1
InChIKey: QFWADSLRJZHARC-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.36, ALogP 2.72, HBA 6, HBD 2, PSA 89.28, QED 0.7
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c21
InChIKey: WSLNKDCNHNOGHL-CYBMUJFWSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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 alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
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 theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of N-terminal His8-tagged/C-terminal FLAG-tagged full length human DNA polymerase theta ( 1 to 2590 residues) polymerase activity expressed in HEK2936E cells
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 497.37, ALogP 4.26, HBA 5, HBD 1, PSA 85, QED 0.43
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(N(C)C)cc2)n1
InChIKey: LXEWAPDCRPSDCH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 2.14, HBA 6, HBD 2, PSA 95.91, QED 0.72
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(C)cc3)C2)cc1F
InChIKey: DGDPBRUTRCRWFD-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
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 = 10 nM (pChEMBL 8)
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: Inhibition of human recombinant MAOB using kynuramine substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 185.27, ALogP 1.77, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: FPOXUIMVWSZAIA-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.64, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.45
Compound (SMILES): O=c1[nH]c2ccc(CCP(=O)(O)O)cc2[nH]c1=O
InChIKey: FFBYVAOYTAGQCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 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 1 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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.04, ALogP 8.02, HBA 4, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccccc5)nc4)CC3)C2)c2ccccc21
InChIKey: BASWBJUTEYKRON-SANMLTNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 410.47, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): N#Cc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: REEAJCIZAHBQJU-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.35, ALogP 4.37, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): CCCCC(=O)N(C)C1CCCc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc21
InChIKey: QMTDZDZRPANYIK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 577.75, ALogP 5.89, HBA 5, HBD 1, PSA 96.02, QED 0.32
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: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human recombinant LTC4S expressed in HEK293 cell microsomal fraction preincubated for 10 mins followed by LTA4-methyl ester addition and measured after 10 mins by UPLC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.51, ALogP 1, HBA 11, HBD 4, PSA 144.01, QED 0.38
Compound (SMILES): Clc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: WVYXVFOTRARSQS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 278.74, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.52
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: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 1065 nM (pChEMBL 5.96999979019165)
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 alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 408.38, ALogP 2.1, HBA 7, HBD 1, PSA 97.47, QED 0.83
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12)C1CC1
InChIKey: GUEFRZZGCQAGLR-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 143.87 nM (pChEMBL 6.840000152587891)
Descriptors: MW 535.41, ALogP 3.47, HBA 7, HBD 4, PSA 129.62, QED 0.3
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 Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes at 0.01 to 30 uM using mephenytoin as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
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: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.46, ALogP 3.76, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): CCN1CCN(c2cc(NC(=O)[C@@H]3C[C@H](n4cc(-c5ccc6c(N)n[nH]c6c5)nn4)CN3)ccc2Cl)CC1
InChIKey: RVVOZOVEPBDKNY-AVRDEDQJSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 84.82 nM (pChEMBL 7.070000171661377)
Descriptors: MW 535.06, ALogP 2.74, HBA 9, HBD 4, PSA 133.02, QED 0.3
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCCC3)cc2)cnc1N)C(F)(F)F
InChIKey: GRYHGVBMTMXDQH-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.44, ALogP 2.36, HBA 6, HBD 3, PSA 104.37, QED 0.66
Compound (SMILES): CN(CCO)c1nc2ccccc2c2c1ccn2Cc1cccc(Cl)c1
InChIKey: FMXMFXPESRHHIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.86, ALogP 4.32, HBA 4, HBD 1, PSA 41.29, QED 0.57
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.01, ALogP 2.69, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: DJJBJKUHJYCNMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as immobilized ligand binding by competitive binding assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 993.49, ALogP 4.07, HBA 17, HBD 3, PSA 221.55, QED 0.05
Compound (SMILES): COc1ccc(C2(C(=O)N(C)CC(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1
InChIKey: QEJJXNXKQNDITO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 3.87, HBA 4, HBD 2, PSA 87.32, QED 0.63
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 Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.51, ALogP 2.87, HBA 8, HBD 2, PSA 131.92, QED 0.44
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)CCCCNc2c3c(nc4ccccc24)CCCC3)c2ccc(Cl)cc2S1(=O)=O
InChIKey: HAJGYMFEBBKKTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 673.32, ALogP 8.39, HBA 6, HBD 2, PSA 91.4, QED 0.13
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: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Competitive binding affinity to human D5R 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): Cc1cc(CC(=O)Nc2cc([C@H]3CCC[C@@H](OC(=O)NC4(C)CC4)CC3)[nH]n2)on1
InChIKey: ISHSOFVJNNNVCJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of NanoLuc-fused CDK2 (unknown origin) expressed in 293-NB2 cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.49, ALogP 3.58, HBA 6, HBD 3, PSA 122.14, QED 0.62
Compound (SMILES): C[Si](C)(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UHDBFZNWFWMGJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.42
Compound (SMILES): CCC(CC)n1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21
InChIKey: QTOSIAXSQPPVAG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.48, ALogP 3.5, HBA 5, HBD 2, PSA 103.57, QED 0.67
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1
InChIKey: YTOXAXYCYYWBRD-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 388.49 nM (pChEMBL 6.409999847412109)
Descriptors: MW 517.4, ALogP 3.76, HBA 9, HBD 3, PSA 126.72, QED 0.37
Compound (SMILES): CO[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: NORVIURVSAMEOB-MJTSIZKDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 359.37, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1C[C@@H]2n1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(C)ccc3n2)cn1
InChIKey: NYTSDVXPTOGNPV-QRTARXTBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.52, ALogP 2.5, HBA 9, HBD 2, PSA 92.9, QED 0.66
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 G595R 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 = 48.2 nM (pChEMBL 7.320000171661377)
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-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
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 free enzyme using S-butyrylthiocholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.27, ALogP 2.11, HBA 3, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1F)B(O)O
InChIKey: KVGPNVSJYFZRPN-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.7
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 32820 nM (pChEMBL 4.480000019073486)
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: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
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 N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Irreversible inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human C-terminal domain DNMT3b catalytic domain (568 to 853 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 45 mins in presence of DNMT3L by liquid scintillation counting analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.41, ALogP 3.18, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: BVFDNKNJVNSDBZ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 639.53, ALogP 2.45, HBA 11, HBD 5, PSA 154.65, QED 0.19