lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)CNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: FOPJVLNZWRCZFI-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 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 470.62, ALogP 2.84, HBA 6, HBD 3, PSA 117.94, QED 0.34
Compound (SMILES): CN(Cc1cccc(C(=O)NO)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)nsc2C2CC2)nc1C(F)(F)F
InChIKey: KVJSNIKDQRLOKY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.48, ALogP 7.74, HBA 7, HBD 2, PSA 87.58, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)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](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O
InChIKey: VXXNAENWNFWSRP-RZHZFINKSA-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 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 3475.81
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIKey: BMXAXHINKBUJQZ-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 587.75, ALogP 3.57, HBA 8, HBD 2, PSA 135.66, QED 0.45
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccc(F)cc4)[C@@H]2N3C)cc1
InChIKey: RVIDGLPDEDNEPX-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity of human serum BChE assessed as inhibition constant by Ellman's method
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.59, ALogP 6.5, HBA 4, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccc(/N=N\c4ccccc4)cc3C1N2C
InChIKey: YYFAPCBCSCQDFB-YHZPTAEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 511.67, ALogP 7.67, HBA 6, HBD 1, PSA 69.53, QED 0.24
Compound (SMILES): OC1CCCCC1CNc1cc(Br)cc2[nH]ncc12
InChIKey: KBSUKSFOQICUON-UHFFFAOYSA-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 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
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](CC(=O)O)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: IAQDZMOCCDNBMH-MUHDOTNVSA-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 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2137.48
Compound (SMILES): COC(=O)[C@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIKey: XHTFJTUBYAPEAW-QGZVFWFLSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 522.94, ALogP 2.81, HBA 10, HBD 1, PSA 117.62, QED 0.33
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)c1
InChIKey: STKSULQULJWEMU-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.15, HBA 8, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): N.O=C(Nc1nc2ccccc2s1)NS(=O)(=O)O
InChIKey: JBBLCANYUVKXSP-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 273.3, ALogP 1.22, HBA 5, HBD 3, PSA 108.39, QED 0.71
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](CC(C)C)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](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HKSNLMPDPQVSDT-INDKGIEWSA-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 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2131.54
Compound (SMILES): Nc1ccccc1N1CCCCC1
InChIKey: OYECAJPUPWFCSL-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 = 3300000 nM (pChEMBL 2.4800000190734863)
Descriptors: MW 176.26, ALogP 2.26, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): COc1ccccc1CNS(=O)(=O)C[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DMOOSQKVZLZWQB-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 434.56, ALogP 3.46, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=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(=O)O)C(N)=O)C(C)C)C(C)C
InChIKey: QUFWKFRAPFXQON-ISEXULAQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as inhibition constant by FITC- Competitive binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1346.42
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2cc[nH]c2c1
InChIKey: FBHHPRBEZWKUQB-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 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 303.32, ALogP 2.46, HBA 4, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCOCC4)ncnc3n2)cc1OC
InChIKey: PGSSSPADDLQHLO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 1.94, HBA 8, HBD 0, PSA 82.49, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(O)c(C(=O)NCCCN2CCCCC2)c1
InChIKey: GHHKENIJHZCYGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.49, ALogP 3.35, HBA 5, HBD 3, PSA 90.9, QED 0.52
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](Cc2cccc3ccccc23)NC1=O
InChIKey: JEKIHXWVVBVALK-INDKGIEWSA-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 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 2161.59
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(O)ccc12
InChIKey: BDFWQTZENXBWRT-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 473.89, ALogP 1.94, HBA 6, HBD 3, PSA 130.55, QED 0.46
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N(C)CCOc1ccc(C(=C2CCC(C)CC2)c2ccc(O)cc2)cc1
InChIKey: JGEZCJWKNXCEOD-WUPUIUNKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human recombinant ERalpha expressed in baculovirus expression system measured after 20 mins by fluorescent polarisation Assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 693.84, ALogP 9.12, HBA 8, HBD 1, PSA 95.92, QED 0.14
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](Cc1ccc(I)cc1)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(=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: AHYSBNRBQNWZCU-DJRMSAAUSA-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1647.48
Compound (SMILES): CC(C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: MFDAAQBTCZHEOT-KPKJPENVSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat RBE4 cells assessed as reduction in [14C]lactate uptake measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 215.25, ALogP 2.8, HBA 2, HBD 1, PSA 61.09, QED 0.62
Compound (SMILES): Cn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: NSVBWSJFJSSLAK-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.44, ALogP 1.91, HBA 5, HBD 2, PSA 93.09, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: DSNGJQWYZOVSFA-GHRIWEEISA-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 791.89, ALogP 6.98, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1
InChIKey: VTTXSMVOYFQVOM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 1.36, HBA 4, HBD 1, PSA 72.96, QED 0.81
Compound (SMILES): Cc1ccccc1Oc1ccc(Cl)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1
InChIKey: WJPXPRFZIRZRMC-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.75, ALogP 4.3, HBA 4, HBD 1, PSA 64.09, QED 0.72
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3nc2OC)o1
InChIKey: SPRMKKWNBGDRLB-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 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 547.7, ALogP 5.5, HBA 8, HBD 1, PSA 110.45, QED 0.28
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N
InChIKey: YKMDFLBFXDXLSC-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 493.62, ALogP 3.05, HBA 7, HBD 0, PSA 82.54, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-n4cccn4)ccc3c2)[nH]1
InChIKey: LGSKPPYSKWOZRH-IAPPQJPRSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 567.74, ALogP 5.63, HBA 7, HBD 2, PSA 108.8, QED 0.21
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: ZJYQICVSMCOILE-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.54, ALogP 2.25, HBA 5, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): Cn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: LSPFWDKIFNVOIF-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 428.92, ALogP 2.41, HBA 8, HBD 1, PSA 91.32, QED 0.58
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)nsc2C2CC2)nc1C(F)(F)F
InChIKey: AMYXIABGNYGOJC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 623.48, ALogP 7.74, HBA 7, HBD 2, PSA 87.58, QED 0.15
Compound (SMILES): CCCCCCCNC(=O)OCn1nc(-c2ccccc2OC)ccc1=O
InChIKey: WXWOJHQORWACKU-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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.45, ALogP 3.57, HBA 6, HBD 1, PSA 82.45, QED 0.64
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](O)C[C@@H](O)CC=O)[C@H]32)C(C)(C)C)cc1
InChIKey: MNABKJYXILSZIM-RLWBQCMDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMGCR (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 962.31, ALogP 7.72, HBA 11, HBD 6, PSA 207.49, QED 0.04
Compound (SMILES): N#Cc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC2)cc1
InChIKey: XABRYFHVZCVAPG-LJQANCHMSA-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.47, ALogP 2.88, HBA 5, HBD 2, PSA 114.77, QED 0.68
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)c1
InChIKey: IFWBAIGKQKRJGJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 552.58, ALogP 5.53, HBA 6, HBD 3, PSA 111.85, QED 0.24
Compound (SMILES): CN1CCN(C(=O)Oc2ccc(-c3coc4cc(OC(=O)N5CCN(C)CC5)ccc4c3=O)cc2)CC1
InChIKey: YVYACQRIFYXKET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.56, ALogP 2.95, HBA 8, HBD 0, PSA 95.77, QED 0.54
Compound (SMILES): C[C@H]1COCCN1c1cc2nc(-c3cccc(CO)c3)ccc2c(N2CCOC[C@@H]2C)n1
InChIKey: JNQXWDGTUMWKBX-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR assessed as measuring phosphorylated p70S6K level by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 3.24, HBA 7, HBD 1, PSA 70.95, QED 0.68
Compound (SMILES): O=C1CCOc2cc(OCCCCCSC(=S)N3CCCCC3)ccc21
InChIKey: ZRQDTMBPMKTABL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.57, ALogP 4.7, HBA 5, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2O)SC1=S)Nc1cccc(F)c1
InChIKey: LLCAPQSJNHUSMH-YBEGLDIGSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.47, ALogP 3.76, HBA 5, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@H](CCCCCCc3ccccc3)C[C@@H]1O2
InChIKey: JOSDGPURRZWOOC-YCAMKHIRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]-PDBu binding to PKCalpha C1A domain (unknown origin) by competitive binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.61, ALogP 4.75, HBA 6, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCCCC(=O)NO
InChIKey: OOSZZQBEFWYMCV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorometric drug discovery assay kit method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 605.95, ALogP 5.22, HBA 5, HBD 2, PSA 70.39, QED 0.15
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)N3CC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VPVWILFPGCUQIR-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 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 2135.56
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(Oc4ccccc4)cc3s2)C1c1ccccc1
InChIKey: BMIUGZBLDWZORY-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.52, ALogP 5.55, HBA 7, HBD 1, PSA 88.96, QED 0.37
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O/C=C/c1ccccc1
InChIKey: UOCLONDMRZZPTA-JZHLQLGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 345.44, ALogP 1.65, HBA 5, HBD 2, PSA 98.65, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccc(CN2CCN(c3ccccc3)CC2)c1
InChIKey: VZMOXHDBCYXLAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE using butyrylthiocholine as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.48, ALogP 4.62, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CC3CCOCC3)ccc21
InChIKey: ZXWPECAQBZLMMU-CYBMUJFWSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 285.39, ALogP 3.2, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CNc1ncc(C(N)=O)c(C)c1C
InChIKey: UOLNRFODFGGSKW-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.22, ALogP 0.84, HBA 3, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: UHOXNXNFRYYRMP-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 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451.73, ALogP 3.6, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: PQJVLWPNSCZDOG-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 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.53, ALogP 4.24, HBA 8, HBD 1, PSA 93.01, QED 0.6
Compound (SMILES): CCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n[nH]1
InChIKey: CJFCUGBTBLZIIS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant DDX3X (unknown origin) helicase activity using dsRNA as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.41, ALogP 5.48, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(S(=O)(=O)c2ccccc2)[nH]c1=O
InChIKey: XUMXYRYBRHREOC-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.51, ALogP 3.34, HBA 8, HBD 1, PSA 131.25, QED 0.41
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)c2cn(CCc3cnn(C)c3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: ZZKZJASJVNSLSZ-OAHLLOKOSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 668.34, ALogP 5.95, HBA 10, HBD 1, PSA 140.61, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccnn3C)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1
InChIKey: MFWCDRUFFVRXLR-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 = 267.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.54, ALogP 6.87, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XQYWLRVRAMKFHZ-WYBJURANSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Agonist activity at PAC1R in human SH-SY5Y cells assessed as cAMP accumulation incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 4662.51
Compound (SMILES): CN(C)c1ccc(-c2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
InChIKey: IEKGGRRLKUCZAY-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to His-tagged full-length recombinant human DDX3X expressed in Escherichia coli assessed as inhibition constant in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.42, ALogP 3.22, HBA 6, HBD 2, PSA 95.42, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: RZISQWRNJACRJT-PZGQWMCSSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.64, ALogP 2.27, HBA 7, HBD 3, PSA 143.14, QED 0.39
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: AMJNPVBINDZLOU-ZDUSSCGKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.98, ALogP 2.67, HBA 12, HBD 5, PSA 197.86, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](O)CN2C(=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](CCCCNC(=N)N)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)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FPHJRNDXJSBCLW-GYHBVHSQSA-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2181.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: BNNGAADQWHAZEM-VFWMWCIBSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response incubated for 5 mins in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1571.82
Compound (SMILES): CN(C)[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIKey: HWZVZTLJBBDWBR-HNNXBMFYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.55, ALogP 1.69, HBA 7, HBD 2, PSA 105.56, QED 0.74
Compound (SMILES): CCOc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: VLLZUZVMUPJTHZ-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.01, ALogP 2.27, HBA 5, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(Br)cc3s2)C1c1ccc(-c2ccccc2)cc1
InChIKey: HGQQTRLCOBKUPM-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 535.42, ALogP 6.19, HBA 6, HBD 1, PSA 79.73, QED 0.31
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(-c2ccccc2)[nH]c1=O
InChIKey: GNWIZFLBPGLXJL-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 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.44, ALogP 4.17, HBA 6, HBD 1, PSA 97.11, QED 0.52
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](O)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: VYNVOBLSAPTDQJ-WDUNXSFGSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 814.07, ALogP 5.7, HBA 11, HBD 4, PSA 180.13, QED 0.16
Compound (SMILES): CC(C)Cc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1
InChIKey: FIMPUOYMGNDOMM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3X (unknown origin) helicase activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.4, ALogP 4.25, HBA 4, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): COc1cc(C(=O)OCCCN(CCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: MMPHBAKNXPIONF-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): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2cc(Cl)c(O)c(Cl)c2)ccc1OCc1ccc(Cl)cc1
InChIKey: QVBNRWITESBSFO-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 533.82, ALogP 5.51, HBA 5, HBD 3, PSA 87.66, QED 0.23
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(Br)[nH]c1=O
InChIKey: ANGPOJJDTUIZLT-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.24, ALogP 3.27, HBA 6, HBD 1, PSA 97.11, QED 0.64
Compound (SMILES): COC(=O)CCC/C=C\C/C=C\C/C=C\CCOC(=O)Nc1ccc(Cl)cc1
InChIKey: LXKWYHPPGZJEEH-HGUHJZMRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.92, ALogP 6.07, HBA 4, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIKey: PLJMSCIVANOIEI-STQMWFEESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) using GFP-4E-BP1 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.54, ALogP 2.69, HBA 10, HBD 1, PSA 119.59, QED 0.62
Compound (SMILES): O=C(c1ccc2ncc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2c1)N1CCCCC1
InChIKey: FXKAITFGSUASPC-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.51, ALogP 3.4, HBA 5, HBD 0, PSA 75.63, QED 0.64
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(CO)ccc12
InChIKey: UYOQIJAROUNQLT-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 487.92, ALogP 1.73, HBA 6, HBD 3, PSA 130.55, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2COCN2C(=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](CCCCNC(=N)N)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)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NLVKUOBALZRIBS-HSHQBRGVSA-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2167.51
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1[N+](=O)[O-]
InChIKey: ZQZWPEXKMQEKHD-WJDWOHSUSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 492.38, ALogP 4.59, HBA 6, HBD 1, PSA 92.55, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC3SC=NC3C=C2)[nH]1
InChIKey: DAYIQZXDBBYZNJ-HNMULJTMSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 509.72, ALogP 4.69, HBA 6, HBD 2, PSA 90.45, QED 0.42
Compound (SMILES): N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: DPPIOMVVZPSRDW-UPVQGACJSA-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 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIKey: QAJPTKHORNTZSQ-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 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.31, ALogP 3.66, HBA 5, HBD 1, PSA 87.88, QED 0.67
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cccnc1
InChIKey: DSSSSZLFDAGNFK-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 357.44, ALogP 2.57, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C/C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: RZDAICIZSGDUTL-OEGYHRNRSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response incubated for 5 mins in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 1533.72
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: JWXFZMDNUUBYBZ-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 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 461.57, ALogP 3.39, HBA 9, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): CNC(=O)C1(C)CCCc2sc(N)c(C#N)c21
InChIKey: MAAHEKRBOCOYNV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12V mutant (unknown origin) assessed as dissociation constant by HSQC NMR spectroscopy analysis
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 249.34, ALogP 1.54, HBA 4, HBD 2, PSA 78.91, QED 0.79
Compound (SMILES): Cn1nccc1S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: URNJZHRKLMEWAY-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 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.44, ALogP 1.91, HBA 5, HBD 2, PSA 93.09, QED 0.87
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: FOONPBHFJMPFDT-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 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 434.5, ALogP 3.08, HBA 9, HBD 1, PSA 102.24, QED 0.61
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]c3ccccc23)NC1=O
InChIKey: JHKSEWUNNNMEEL-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 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2150.57
Compound (SMILES): NC1CCCC(NS(=O)(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)cc3)cc2)C1
InChIKey: MDTVXTHPTRFSHT-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: YHWWOAJOMPQXED-WDZBCESNSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.59, ALogP 2.55, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): FC(F)(F)c1c(-c2ccc3[nH]ccc3c2)ccn2c(CC3CC3)nnc12
InChIKey: BZLJSFMEJNOLIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at mGluR2 receptor (unknown origin) assessed as glutamate-induced [35S]GTPgammaS binding
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 356.35, ALogP 4.85, HBA 3, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnn(-c2ccc(Cl)cc2)c1
InChIKey: NRXAIYMSWFXNLC-WZUFQYTHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibitory Activity of mTORC1: Among the compounds of the Examples 1-1 to 1-61, compounds that showed excellent inhibitory activity (inhibitory activity of 85% or more at 20 μM) were selected to further evaluate the inhibitory activity of mTORC1. As a result, as shown in the Table 3, it was confirmed that each compound had an IC50 of 1 μM or less, and furthermore, it was confirmed that some compounds exhibited very excellent effects of an IC50 of 100 nM or less.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.81, ALogP 3.01, HBA 5, HBD 1, PSA 46.92, QED 0.68