lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc3c2=O)[nH]1
InChIKey: INNDKWJOTJXKOA-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): CCCCOc1ncnc2[nH]c(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cccc(NC(=O)CC)c3)c12
InChIKey: WDSIBLZHXMDZKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type GST-tagged EGFR expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 25 mins by HTRF assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 512.66, ALogP 5.57, HBA 6, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIKey: CCNLRHQAAYZHAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.65, ALogP 6.94, HBA 4, HBD 4, PSA 95.25, QED 0.15
Compound (SMILES): C/C1=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/CC([C@H](C)C[C@H]2CC[C@H](O)CC2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H]1O
InChIKey: DGWUXIHPPFQIAG-NYIDMDDSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 784.04, ALogP 6.07, HBA 10, HBD 4, PSA 170.9, QED 0.15
Compound (SMILES): COc1ccc(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)c2)cc1
InChIKey: LVDGTWYHGXQRAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.57, ALogP 7.26, HBA 5, HBD 2, PSA 76.14, QED 0.24
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccc4ccccc4c3)cc2c(=O)o1
InChIKey: JUTIETJDHJBZJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 319.32, ALogP 3.21, HBA 4, HBD 1, PSA 72.3, QED 0.63
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: UTFYKWYZSBIMFJ-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 541.55, ALogP 2.26, HBA 11, HBD 4, PSA 189.07, QED 0.22
Compound (SMILES): Cl[C@@H]1CCCC[C@@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: BLJSKYLBFPXWFR-BXKDBHETSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 342.67, ALogP 4.53, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: FJHCEAFBOXETLM-HEHNFIMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 787.91, ALogP 8.87, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccn(CC)c(=O)c3cc2OC)o1
InChIKey: AQPHGJHVSVYQGD-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 590.77, ALogP 5.89, HBA 8, HBD 1, PSA 106.67, QED 0.23
Compound (SMILES): CN(C)CCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: YXZVQAWBCVCCOI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 391.44, ALogP 1.88, HBA 8, HBD 2, PSA 115.94, QED 0.59
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3cccnc3)c2)c1
InChIKey: AOCZEQQKIIWUBU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2ccccc2OC(C)C)c(O)c1
InChIKey: PVZPEWQLGGOSDJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BT-549 cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 312.37, ALogP 3.94, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N
InChIKey: OALSUHOXMJVJCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.57, ALogP 1.71, HBA 10, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC[C@@H](O)CO)cc3)cc2)nc2c1CCC2
InChIKey: SDZHKBCGYASIGC-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 487.6, ALogP 1.85, HBA 7, HBD 4, PSA 132.38, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ARMRJWAFXCJQKN-JIBZRZDWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 817.93, ALogP 7.38, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2)cc1-c1cc(Cl)c(O)c(Cl)c1
InChIKey: FIQPVILMZHBNAL-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as substrate incubated for 10 mins and measured by spectrophotometric method
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 533.82, ALogP 5.51, HBA 5, HBD 3, PSA 87.66, QED 0.23
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4c3CC(c3ccccc3)N4)[nH]2)cc1
InChIKey: BZHKEGOROQPSFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.5, ALogP 6.36, HBA 4, HBD 3, PSA 73.83, QED 0.3
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: CPKLUQZOENPOAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.54, ALogP 3, HBA 9, HBD 1, PSA 96.25, QED 0.6
Compound (SMILES): N.O=C(Nc1nccs1)NS(=O)(=O)O
InChIKey: SDQGZJCVIUUPRF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 223.24, ALogP 0.07, HBA 5, HBD 3, PSA 108.39, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccc(Br)cc3)cc2c(=O)o1
InChIKey: NFBAAGDURJXKFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 348.15, ALogP 2.82, HBA 4, HBD 1, PSA 72.3, QED 0.79
Compound (SMILES): CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BIRKEUPFPRWKIB-CSQJBACXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 828.1, ALogP 6.35, HBA 11, HBD 3, PSA 169.13, QED 0.16
Compound (SMILES): O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCCCC1
InChIKey: NMFCVCWCJHKXBS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.52, ALogP 5.98, HBA 3, HBD 0, PSA 46.09, QED 0.42
Compound (SMILES): N[C@H](CN[C@H](CCB(O)O)C(=O)O)Cc1ccccc1
InChIKey: VSTBFKRLLQFDTK-NWDGAFQWSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1 transpeptidation in Pichia pastoris using L-GpNA as substrate in presence of Gly-Gly
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 280.13
Compound (SMILES): COC(=O)C[C@H]1[C@]2(C)C3=C(C)C(c4ccoc4-c4ccc(C(=O)NCCCNC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)cc4)C[C@H]3C[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
InChIKey: GTZHFJSTROQMTE-YGKZXFNSSA-N
Target: E3 ubiquitin-protein ligase RNF114 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y508
Assay: Inhibition of RNF114 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1023.65
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCCCCCCCCCNC(=O)OC2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O)CC(=O)O4)[C@H]32)C(C)(C)C)cc1
InChIKey: KDZGHUAZCDSHGD-IGHZLOONSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCR (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 960.29, ALogP 8.08, HBA 11, HBD 5, PSA 196.49, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: CSKOUTFEATUTII-NBVRZTHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 805.92, ALogP 7.37, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): CCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncn(C4CCCCC4)c(=O)c23)c1
InChIKey: PAGLOCXKPUTYNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type GST-tagged EGFR expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 25 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.7, ALogP 5.66, HBA 6, HBD 2, PSA 86.26, QED 0.33
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: LULCCSNBOYHKKY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.3, ALogP 2.14, HBA 5, HBD 2, PSA 96.36, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: IMIFEJRHLBXZEU-RELWKKBWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 801.93, ALogP 9.26, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): COc1cccc2c1CCC(NC(=O)OCc1ccccc1)C2
InChIKey: IZYARDRBQJWTDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-nitrophenylacetate as substrate by spectrophotometry
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 311.38, ALogP 3.48, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Oc1ccccc1Cl
InChIKey: IRYHCXRZBBQDRL-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.73, ALogP 4, HBA 5, HBD 1, PSA 87.88, QED 0.64
Compound (SMILES): Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
InChIKey: XBWKZLBEUSPLFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of FAP-1(unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.04, ALogP 2.44, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CC(Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cccc1Cl
InChIKey: QNEOFQSEYLTNNA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 672.37, ALogP 5.91, HBA 9, HBD 1, PSA 122.37, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: MAFMYPPPNOYMDY-NKVFZADDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1579.62
Compound (SMILES): COC1CN([C@@H]2COc3c(S(=O)(=O)NC(=O)Nc4c5c(cc6c4CCC6)CCC5)cnn3C2)C1
InChIKey: TYGORWHFDBOYDY-INIZCTEOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS and nigericin-stimulated human PBMC cells assessed as reduction in IL-1beta release preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 1.5 hrs by ELISA analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.58, ALogP 1.46, HBA 8, HBD 2, PSA 114.79, QED 0.66
Compound (SMILES): CCOc1ccc2c(c1)C(c1cn[nH]c1)=CN(C)C(=O)[C@@H]2C
InChIKey: WBGMNYXQTDAOTN-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 297.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC1=O
InChIKey: IGCMXIFSVSJEAK-YNMKYOMQSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2151.56
Compound (SMILES): CCOc1ccc2c(c1)C(c1cn(C)cn1)=CN(C)C(=O)[C@@H]2C
InChIKey: GJZVZCJWTFBXDP-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.39, ALogP 2.78, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): CCC(=O)Nc1cccc(-c2c(-c3ccccc3)[nH]c3ncnc(OC)c23)c1
InChIKey: LKNTUKRGXWYPMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type GST-tagged EGFR expressed in Sf9 cells assessed as substrate phosphorylation using TK-peptide as substrate incubated for 25 mins by HTRF assay
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.43, ALogP 4.65, HBA 4, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(c1cnn(C)c1)=CN(C)C(=O)[C@@H]2C
InChIKey: YJLPEIDBEOKJJP-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.45, ALogP 2.18, HBA 5, HBD 0, PSA 72.27, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1cccc(CO)c1
InChIKey: UNWGLQGHMTWDJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2A catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 = 24790 nM (pChEMBL 4.610000133514404)
Descriptors: MW 294.31, ALogP 1.47, HBA 5, HBD 3, PSA 115.12, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)C=CN(C)C(=O)C2C
InChIKey: SLGMCFONAUWPPY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 231.29, ALogP 2.63, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Brc1cc(NCC2CNC2)c2cn[nH]c2c1
InChIKey: LTFRULOVZPCUCK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 44870 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.16, ALogP 1.96, HBA 3, HBD 3, PSA 52.74, QED 0.81
Compound (SMILES): COCCNc1cc(NC(=O)c2c[nH]c3ccc(C=O)nc23)ncc1C#N
InChIKey: AZPWMAVPFRUEGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 364.37, ALogP 1.95, HBA 7, HBD 3, PSA 132.79, QED 0.43
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIKey: IXGXFXPKQGUFLV-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.7, ALogP 4.52, HBA 6, HBD 2, PSA 105.7, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc(=O)n(COC(=O)Nc2ccc(C)cc2)n1
InChIKey: OLSJGLKHRQTKAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.39, ALogP 3.43, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)c1
InChIKey: HPHLLWQYOFFWRI-NRFANRHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12C mutant (unknown origin) assessed as inhibition constant incubated for 24 hrs by LC-MS analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 405.48, ALogP 4.02, HBA 7, HBD 2, PSA 117.83, QED 0.63
Compound (SMILES): COc1cc(C(=O)OCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: DHWXTMGDPZMJPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 761.87, ALogP 8.47, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): CC(C)(NC(=O)c1cn(CCCCCF)c2ncccc12)c1ccccc1
InChIKey: MXJYOUMYJGNQEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT20 cells by FLIPR assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 367.47, ALogP 4.84, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cccnc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PPLXMICCWFFNAJ-UVNNSYGWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 2150.57
Compound (SMILES): O[C@@H](c1cn2cncc2cc1Cl)C1CCCCC1
InChIKey: GBDNBIWJDAZLGP-CQSZACIVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His tagged IDO1 (unknown origin) expressed in Escherichia coli incubated for 1.5 hrs by FULOstar OMEGA plate reader method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 264.76, ALogP 3.6, HBA 3, HBD 1, PSA 37.53, QED 0.9
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: RUBVTFQFJUWMIM-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 573.78, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC4COC4)cc3)cc2F)nc2c1CCC2
InChIKey: UCRZOHKTQUUZHC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 487.58, ALogP 3.03, HBA 6, HBD 2, PSA 101.15, QED 0.39
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](C#N)O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O
InChIKey: UDXBNMPSZLKCIU-KGNKBGLASA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 551.51, ALogP -3.53, HBA 13, HBD 6, PSA 234.46, QED 0.19
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIKey: STTDXAYUIRSDDZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS and nigericin-stimulated human PBMC cells assessed as reduction in IL-1beta release preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 1.5 hrs by ELISA analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.44, ALogP 1.91, HBA 5, HBD 2, PSA 93.09, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3cnccc3OC)n2)cc1
InChIKey: BQNNSQDTGKIUCY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) overexpressing in dog MDCK-II-BCRP cells
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.41, ALogP 2.99, HBA 8, HBD 1, PSA 104.05, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(C(=O)N3CCC(C)(C)CC3)CC2)CC1
InChIKey: FMIRISBCSPKEIT-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 571.14, ALogP 2.01, HBA 6, HBD 1, PSA 105.74, QED 0.56
Compound (SMILES): COc1ccc(C2=C(O)C(=O)C(c3ccc(OC)cc3)=C(O)C2=O)cc1
InChIKey: DOTVVGIJKMIBHU-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.34, ALogP 3.09, HBA 6, HBD 2, PSA 93.06, QED 0.82
Compound (SMILES): NCc1ccc2nccn2c1
InChIKey: YGXHRFPVDFQLNF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 560000 nM (pChEMBL 3.25)
Descriptors: MW 147.18, ALogP 0.79, HBA 3, HBD 1, PSA 43.32, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C2(C(=O)N3)C(C(=O)OC(C)(C)C)CC3CSCN32)cc(OC)c1OC
InChIKey: PWAQGPGZEYEENU-JXMROGBWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 bromodomain-1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 581.69, ALogP 4.25, HBA 9, HBD 2, PSA 115.43, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)cc1
InChIKey: NUHVYWZIMVZPTE-HXUWFJFHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.92, ALogP 4.4, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: RCZBVOKMICIXNE-YERQUWECSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 531.67, ALogP 1.56, HBA 7, HBD 5, PSA 171.13, QED 0.25
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCNC(=O)C2)n1
InChIKey: MWXPBEVQULPVTM-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 477.9, ALogP 2.37, HBA 8, HBD 2, PSA 111.19, QED 0.48
Compound (SMILES): OCCCCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4c3CC(c3ccccc3)N4)[nH]2)cc1
InChIKey: IIEIOLNIDXMMAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.61, ALogP 6.97, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIKey: LQOZCVYFWINNKE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.7, ALogP 4.72, HBA 6, HBD 2, PSA 91.71, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](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)[C@@H](C)CC)C(=O)O
InChIKey: UWEJYARXEQDRHW-BHABUTBNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 4646.16
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: LIGPJCMNHQINPG-HXUWFJFHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.92, ALogP 4.4, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1cnc(N2CCOCC2)c(Br)c1
InChIKey: HLYOFGFPGKZUSD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.22, ALogP 0.51, HBA 6, HBD 2, PSA 108.83, QED 0.73
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: HCMUAXJAEVVGND-OOLRCENFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 477.6, ALogP 1.67, HBA 6, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): CC(C)(O)CNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: XTGUHKBEYKNLRI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.63, ALogP 3.27, HBA 6, HBD 3, PSA 112.15, QED 0.33
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(O)c2)c1
InChIKey: XJZIWUHHQSHKBY-DTQAZKPQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 606.72, ALogP 6.1, HBA 9, HBD 2, PSA 115.79, QED 0.11
Compound (SMILES): Cl.Nc1ncc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1Cl
InChIKey: XZVKOBFHPMUYRY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.84, ALogP 3.55, HBA 5, HBD 1, PSA 85, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JIQYOFJVNTXSCE-BGZGFNEWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2065.46
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3c(Cl)cccc3s2)C1c1ccc(-c2ccccc2)cc1
InChIKey: WDEJSIDEOUEQOS-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of wild type his tagged Escherichia coli K12 MurA using UDP-N-acetylglucosamine as substrate preincubated with substrate for 30 mins prior to compound addition for 15 mins followed by DTT and PEP addition and measured after 30 mins by malachite green based microplate reader analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.97, ALogP 6.08, HBA 6, HBD 1, PSA 79.73, QED 0.34
Compound (SMILES): CC(=O)c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIKey: QSBZTVCVCZZWLK-INIZCTEOSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 430.3, ALogP 3.22, HBA 4, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc([C@H](O)CO)ccc21
InChIKey: CJVJSGBELMMESS-PIGZYNQJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 327.38, ALogP 1.41, HBA 5, HBD 2, PSA 78.59, QED 0.89
Compound (SMILES): CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: NUTIUXAIJIJYGQ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.91, ALogP 2.48, HBA 5, HBD 2, PSA 110.32, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/C=C/C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: WSFYKSFWHIORJP-RINHFHPNSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1832.97
Compound (SMILES): NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc12
InChIKey: QWDRIWQLPLVLAK-KRWDZBQOSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.88, ALogP 2.42, HBA 5, HBD 2, PSA 110.32, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Br)n1)[C@@H]1CCCN1C(=O)Cn1ncc2ccccc21
InChIKey: ZQCTXAGKHFBRPQ-HNNXBMFYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.29, ALogP 2.82, HBA 5, HBD 1, PSA 80.12, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1
InChIKey: MZTAXKXMCLJPQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.62, ALogP 6.21, HBA 6, HBD 2, PSA 73.39, QED 0.28
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: HGZCDZAZJVNMKO-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.42, ALogP 2.96, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C4CC4)ccc3c2)[nH]1
InChIKey: MGZXYPCLDJVRER-UHSQPCAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 541.74, ALogP 6.32, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): COc1cc(C(=O)OCCCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: LQBYNJRJBRTEHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 779.88, ALogP 6.97, HBA 14, HBD 0, PSA 150.66, QED 0.04
Compound (SMILES): COc1ccsc1CN
InChIKey: GDDVAKBOBBYCLK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 850000 nM (pChEMBL 3.069999933242798)
Descriptors: MW 143.21, ALogP 1.22, HBA 3, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): COCCOc1ccc2c(c1)C=CN(C)C(=O)[C@@H]2C
InChIKey: VKOANAYYQJZOOC-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.32, ALogP 2.26, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCNC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: HOZHRWQAIWSTIC-ZGCVOUGASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1863.98
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1
InChIKey: UTPAUKFZOVQYCD-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4scnc4c3)CC2)cn1
InChIKey: HCCKZFKLXRZIRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.53, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CC(=O)N1CC[C@@]2(O)c3cc(OC(=O)Nc4ccccc4)ccc3N[C@@H]12
InChIKey: JNGNBJCWEIWRCU-PKOBYXMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole red blood cells AChE using acetylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.38, ALogP 2.49, HBA 5, HBD 3, PSA 90.9, QED 0.77
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)c(N)c2)CC1
InChIKey: SLHKRPJAPIWNCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 7888 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.59, ALogP 2.97, HBA 10, HBD 2, PSA 122.27, QED 0.41
Compound (SMILES): Oc1ccc(Cl)cc1Nc1ncnc2nc[nH]c12
InChIKey: CFIQRGSNAQJMGM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) using [Lys(Ac)5/8/12/16]-histone H4 (1 to 21residues)-GGK as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 491000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccncc1
InChIKey: WSEWXPRNYSRHBR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS and nigericin-stimulated human PBMC cells assessed as reduction in IL-1beta release preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 1.5 hrs by ELISA analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 357.44, ALogP 2.57, HBA 4, HBD 2, PSA 88.16, QED 0.88