lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(NC[C@@H]3CCCC[C@H]3O)cc(Br)cc21
InChIKey: KAWCNPDMPWJZBR-ZUZCIYMTSA-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 = 38010 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.25, ALogP 3.3, HBA 4, HBD 2, PSA 50.08, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIKey: VBJJJLBIQQMABQ-UHFFFAOYSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 573.02, ALogP 3.58, HBA 7, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3[nH]c2=O)[nH]1
InChIKey: SVRMBDNTAIBTAK-NOZRDPDXSA-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 517.67, ALogP 4.74, HBA 5, HBD 3, PSA 110.95, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCCC(=O)NO
InChIKey: LELXWYMBHYCUDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 479.36, ALogP 5.52, HBA 7, HBD 3, PSA 105.6, QED 0.19
Compound (SMILES): O=C(N[C@H]1CCCCNC1=O)C1=C[C@H](O)[C@H](O)[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O1
InChIKey: TWEXFMKOAOBDMR-RCELOXIMSA-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 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 512.47, ALogP -4.08, HBA 12, HBD 7, PSA 221.67, QED 0.19
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccn(-c2ccccn2)n1
InChIKey: YSPVLADFQCURFJ-CLFYSBASSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 288.36, ALogP 1.76, HBA 6, HBD 1, PSA 59.81, QED 0.67
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)CC[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: RMYJWAPIAJYUOJ-BHADAQERSA-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 1878.01
Compound (SMILES): [2H]C([2H])([2H])[C@]([2H])(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-VONWFZARSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine transporter (unknown origin) assessed as inhibition of norepinephrine reuptake
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)cc3)ccc2F)c1
InChIKey: HZQICPCUMLWHPZ-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 594.61, ALogP 5.23, HBA 6, HBD 4, PSA 142.05, QED 0.19
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(CC3CC3)c3ccc(C=O)nc23)ncc1C#N
InChIKey: MLYCCHBSSYFWCH-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.46, ALogP 2.84, HBA 8, HBD 2, PSA 121.93, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ccn1
InChIKey: LDTQTLQWSLEHDD-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 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 529.53, ALogP 6.26, HBA 7, HBD 2, PSA 97.62, QED 0.27
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(-c2ccccc2)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: QCNKDSJWOJFCOY-TZZKQGOXSA-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 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1597.68
Compound (SMILES): O=c1[nH]c2ccc(OCc3cccc(C(F)(F)F)c3)cc2c(=O)o1
InChIKey: KHBNWLCLEBDHJX-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 337.25, ALogP 3.08, HBA 4, HBD 1, PSA 72.3, QED 0.8
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: ZKXNHRMKLNQUEM-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 363.38, ALogP 2.69, HBA 7, HBD 1, PSA 109.9, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: XZVXVADHNMPBHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.4, ALogP 5.69, HBA 2, HBD 2, PSA 48.13, QED 0.44
Compound (SMILES): Nc1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1
InChIKey: VMLNVXHRWXJURK-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 333.4, ALogP 2.9, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIKey: XYGBNRINQSQNJG-FMXPWWRVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 120 mins by hotspot kinase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1114.47
Compound (SMILES): CNCCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: JTUCBCNWROIZHI-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.65, ALogP 3.11, HBA 6, HBD 3, PSA 103.95, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc(C(F)(F)F)c2)cc1
InChIKey: VZBCNGWZPMUXTH-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 = 232.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 554.57, ALogP 8.14, HBA 5, HBD 2, PSA 76.14, QED 0.21
Compound (SMILES): Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O
InChIKey: URHPFANOQLIROT-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.47, ALogP 3.77, HBA 5, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): CN1CCC(N(C)C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)CC1
InChIKey: HOERATAUJMEIFL-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 627.12, ALogP 2.79, HBA 7, HBD 3, PSA 145.9, QED 0.32
Compound (SMILES): N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)n1
InChIKey: UYAYDZPBNCJYMZ-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 577.59, ALogP 5.4, HBA 7, HBD 3, PSA 135.64, QED 0.23
Compound (SMILES): Cc1c(C(N)=O)cnc2c1C[C@@H](C)N2
InChIKey: WRQYBYFESUCROQ-RXMQYKEDSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 191.23, ALogP 0.85, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): Cc1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1C
InChIKey: YZFAAWYWTRHHKI-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 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.47, ALogP 2.22, HBA 5, HBD 2, PSA 93.09, QED 0.86
Compound (SMILES): C[C@H](C(=O)OC(Cn1ccnc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: CDKGMARHPWOGRO-CPFIQGLUSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans ATCC SC5314 assessed as reduction in substrate consumption using lanosterol as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.47, ALogP 5.92, HBA 4, HBD 0, PSA 44.12, QED 0.34
Compound (SMILES): N.O=C(CS(=O)(=O)O)Nc1cc(Cl)cc(Cl)c1
InChIKey: UFSMYVGIZRSJFH-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.12, ALogP 1.82, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): Cn1cc(Cc2ccccc2OCCN2CC3CC(C2)O3)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: CRVKOWIVZXOIHT-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.94, ALogP 2.56, HBA 8, HBD 1, PSA 91.32, QED 0.56
Compound (SMILES): CNc1ncc(C(N)=O)cn1
InChIKey: PYEQYEIBJUGGNB-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 152.16, ALogP -0.38, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(Br)cc1C#N
InChIKey: ALKKGDXHCSDPKX-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 466.21, ALogP 4.28, HBA 5, HBD 1, PSA 87.88, QED 0.62
Compound (SMILES): CC1C(=O)N(C)C=Cc2cc(OCC(C)(C)O)ccc21
InChIKey: HXRUMFNZRLZZAE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.35, ALogP 2.38, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): C[C@@H]1C[C@H](C(=O)Nc2ccc3scnc3c2)CCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: DCPILYNBCOWLNF-GDBMZVCRSA-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 457.58, ALogP 3.66, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): O=C(O)CCN1CC(=O)N2[C@H](CC3c4ccccc4NC3[C@H]2c2ccc(Br)cc2)C1=O
InChIKey: RUHKINQSOFFHDU-MONMSZEFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin) incubated for 1.5 hrs by IMAP fluorescence polarization phosphodiesterase evaluation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.35, ALogP 2.99, HBA 4, HBD 2, PSA 89.95, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: KGNNMSGRBVKSQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 541.01, ALogP 3.95, HBA 7, HBD 1, PSA 108.39, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: IKHAFPQWFOOGLK-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 401.47, ALogP 6.22, HBA 3, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: BQSHYPCVOOBERM-HUESYALOSA-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 588.75, ALogP 5.39, HBA 7, HBD 2, PSA 103.53, QED 0.4
Compound (SMILES): CCCCn1ccn2c(-c3ccc(OCC4CC4)c(Cl)c3)nnc2c1=O
InChIKey: HEXHCZJMUFBSRY-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.86, ALogP 3.8, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIKey: VPXQUOXZEXEWAH-WAPOASIOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 120 mins by hotspot kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1204.6
Compound (SMILES): COc1cccc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c12
InChIKey: ZEKMMWTXUQTYFE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 364.41, ALogP 2.92, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): CSCC[C@@H]1NC(=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)NC(=O)[C@@H]2CCCN2C(=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](CCCCNC(=N)N)NC1=O
InChIKey: VOELDLLOLMESNM-OBWZYNEFSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2149.5
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC4CNC4)c(F)c3)cc2F)nc2c1CCC2
InChIKey: KOFWAJINGCIKQM-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 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 504.58, ALogP 2.75, HBA 6, HBD 3, PSA 103.95, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCC(C(F)(F)F)CC2)CC1
InChIKey: RVKJSFXEARCUFG-CQSZACIVSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.98, ALogP 2.81, HBA 5, HBD 1, PSA 82.19, QED 0.63
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: BBRYNDYUWCVFAV-SXOMAYOGSA-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 559.76, ALogP 6.15, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): COc1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2n1
InChIKey: BFJFBRZCGXOIEP-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 398.47, ALogP 4.48, HBA 5, HBD 0, PSA 68.21, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: XEJUYBJCYVOVBW-FDHIEQCDSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 556.66, ALogP 2.67, HBA 7, HBD 3, PSA 143.14, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(Cn2c([C@@H]3CC4(CC4)CN3c3ncnc4[nH]cnc34)nc3cccc(F)c3c2=O)cc1
InChIKey: DYAWZNJZRKNKAO-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 526.53, ALogP 3.1, HBA 9, HBD 3, PSA 141.92, QED 0.23
Compound (SMILES): CC(C)c1snc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ncc(C(=O)O)n2C)c(C(F)(F)F)n1
InChIKey: MYRJDELSOCVAJU-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 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 614.48, ALogP 7.3, HBA 8, HBD 1, PSA 93.37, QED 0.21
Compound (SMILES): OC(CNc1cc(Br)cc2[nH]ncc12)c1cccc(Cl)c1
InChIKey: GGBFPRIYUPWCKM-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 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 366.65, ALogP 4.12, HBA 3, HBD 3, PSA 60.94, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O
InChIKey: HJEFZICGRGZBDD-PTKNJCLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged recombinant human PTP1B expressed in Escherichia coli
Measurement: IC50 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 432.38, ALogP -1.16, HBA 10, HBD 6, PSA 173.98, QED 0.3
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccc3)c2)c1
InChIKey: QZQLNMURVWFZTC-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 519.57, ALogP 5.69, HBA 5, HBD 3, PSA 84.97, QED 0.27
Compound (SMILES): Cl.N[C@@H](CCB(O)O)C(=O)O
InChIKey: SIAJRDWJYITZRU-DFWYDOINSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1 expressed in Pichia pastoris assessed as inhibition of GSH hydrolysis measured by L-glutamate release assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 146.94
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CC(=O)NO)cc4)ncc3F)cc2n1C(C)C
InChIKey: LFWRZTGKNXDMJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 509.52, ALogP 3.92, HBA 8, HBD 4, PSA 134.06, QED 0.16
Compound (SMILES): O=C(Oc1ccc(/C=C/c2cc(OC(=O)N3CCN(Cc4ccccc4)CC3)cc(OC(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: YSWDKXWUMTUTLY-WUKNDPDISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins in presence of iso-OMPA inhibitor by Ellman's method
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 835.02, ALogP 7.81, HBA 9, HBD 0, PSA 98.34, QED 0.12
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1
InChIKey: YTOAJUIMCNAYNE-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 = 1 nM (pChEMBL 9)
Descriptors: MW 382.45, ALogP 2.13, HBA 10, HBD 3, PSA 147.69, QED 0.48
Compound (SMILES): COc1cc(C(=O)OCCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: FWGMXQLBHUZENX-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 775.9, ALogP 8.86, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): COc1ccc(-c2ncc3c(N4CCOCC4)snc3n2)cc1OC
InChIKey: CIYGVWWWPXVFCO-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 358.42, ALogP 2.61, HBA 8, HBD 0, PSA 69.6, QED 0.71
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(Cl)cc1C#N
InChIKey: HNGIPVFCNJAOQK-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.76, ALogP 4.17, HBA 5, HBD 1, PSA 87.88, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c(ncc(C(N)=O)c2Cl)N1
InChIKey: SGOUBIUJAQRZTF-SCSAIBSYSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 211.65, ALogP 1.19, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1
InChIKey: ZEXRVLSADZXFLV-QGZVFWFLSA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 459.88, ALogP 3.91, HBA 4, HBD 2, PSA 90.98, QED 0.62
Compound (SMILES): Cc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: MICKPSHQKPCYJH-WFLOGZPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged recombinant human PTP1B expressed in Escherichia coli
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 548.5, ALogP -1.88, HBA 13, HBD 7, PSA 212.67, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(CN(CC(C)(C)C)c3nccc(C#N)n3)cc2)CC1
InChIKey: CROHKCAOPCLRAC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin) assessed as inhibition of AFC release using sequence LR labelled with AFC as substrate by fluorescence based analysis
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.52, ALogP 3.15, HBA 6, HBD 0, PSA 59.29, QED 0.8
Compound (SMILES): CSCC[C@@H]1NC(=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)NC(=O)[C@H](CC(=O)O)NC(=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)NC1=O
InChIKey: OQFRPRUPAJDQDT-NUGKFIJHSA-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 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2152.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NXLBMTARWBHCGH-FUMCDLPMSA-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 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3527.89
Compound (SMILES): CC(C)CC(N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIKey: NTCCRGGIJNDEAB-DJNXLDHESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE using Mca-RPGFSAFK (Dnp)- OH as substrate by fluorescence plate reader assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.32, ALogP 3.32, HBA 5, HBD 3, PSA 104.45, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)[nH]1
InChIKey: LPSGBWOQABTCDV-FTJBHMTQSA-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 575.75, ALogP 5.15, HBA 7, HBD 2, PSA 109.32, QED 0.27
Compound (SMILES): CC(C)n1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc21
InChIKey: DWMSSWRQJCJQFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): CC(C)(C)CN(Cc1ccc2ccccc2c1)c1nccc(C#N)n1
InChIKey: QJAQYCVGGFQDRE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin) assessed as inhibition of AFC release using sequence LR labelled with AFC as substrate by fluorescence based analysis
Measurement: IC50 = 356.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.44, ALogP 4.55, HBA 4, HBD 0, PSA 52.81, QED 0.7
Compound (SMILES): O=C(NC1CCCC1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: RVXSUZGJVJZTSH-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.49, ALogP 5.64, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(N)=O)[nH]c1=O
InChIKey: ASHYUKDFGPMMGU-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.37, ALogP 1.61, HBA 7, HBD 2, PSA 140.2, QED 0.68
Compound (SMILES): O=C(NCCN1C(=O)/C(=C/c2ccccc2O)SC1=S)c1cccc(F)c1
InChIKey: ZVIFIOKTJVSXNE-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 402.47, ALogP 3.16, HBA 5, HBD 2, PSA 69.64, QED 0.59
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)CC[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: RMYJWAPIAJYUOJ-RSGUKZORSA-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 1878.01
Compound (SMILES): COC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+]([11CH3])c1
InChIKey: YHZLWNOQTNOLTB-KTXUZGJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.31, ALogP 1.51, HBA 4, HBD 0, PSA 59.72, QED 0.62
Compound (SMILES): Cc1ccn2cc(Cn3cc(CN(C(=O)CCC(=O)OC(C)(C)C)C(C(=O)NC4CC5CCC4(C)C5(C)C)c4c[nH]c5cc(Cl)ccc45)nn3)nc2c1
InChIKey: DRGLRBZBDCIZIV-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of YAP binding to human TEAD4 by fluorescence polarization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 741.34, ALogP 6.94, HBA 9, HBD 2, PSA 139.51, QED 0.14
Compound (SMILES): Oc1ccccc1/C=N/Nc1nc(NCc2ccc(F)cc2)nc(NN2CCOCC2)n1
InChIKey: KGKDUMJXDPRLRH-ZVHZXABRSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.47, ALogP 2.43, HBA 10, HBD 4, PSA 119.82, QED 0.31
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CN3CCCC3)ccc21
InChIKey: UBWXHPCCGJFRKO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.38, ALogP 2.83, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1
InChIKey: YWMDIJGVLFEWKQ-RHSMWYFYSA-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 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 477.87, ALogP 3.86, HBA 4, HBD 2, PSA 90.98, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2ccc(F)nc2)ccn1
InChIKey: BXSLJVRIBLKYRF-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 = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 578.61, ALogP 6.35, HBA 6, HBD 2, PSA 73.39, QED 0.2
Compound (SMILES): NC(=O)c1ccc[n+]([C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: DGPLSUKWXXSBCU-VGXGLJSLSA-O
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to human Sirt3 (118 to 399 residues) assessed as dissociation constant using acetylated MnSOD peptide as substrate by microscale thermophoresis analysis
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 662.47, ALogP -2.35, HBA 16, HBD 8, PSA 309.03, QED 0.08
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2c(c1)OCO2
InChIKey: BOVRDQZOWROYFT-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 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 308.3, ALogP 1.71, HBA 6, HBD 2, PSA 113.35, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccc(O)cc2)s1
InChIKey: BJADAXDXLVIAJA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.35, ALogP 2.86, HBA 6, HBD 3, PSA 112.41, QED 0.67
Compound (SMILES): CCN(C)C(=O)Oc1ccc(CNc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1OC
InChIKey: NEWFCVAVIWJNER-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.5, ALogP 3.31, HBA 8, HBD 2, PSA 114.37, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ISYZGTRQOHXEJA-FCDQGJHFSA-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 815.96, ALogP 9.65, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): Cn1cc(Cc2ccccc2Cl)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: VJSUNCHHBBQGKQ-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.21, ALogP 3.36, HBA 5, HBD 1, PSA 69.62, QED 0.75
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](Cc3cccc(C)c3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BMBRVKLRTMLVJN-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 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 2163.61
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: HEEBZUFCUPLHPU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.57, ALogP 1.54, HBA 5, HBD 1, PSA 82.19, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)c(CO)c2)CC1
InChIKey: DFMUHQAPDBQRFA-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 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.6, ALogP 2.88, HBA 10, HBD 2, PSA 116.48, QED 0.48
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1c(Br)ccc2[nH]ncc12
InChIKey: UQMKMSCULIEFQV-TVQRCGJNSA-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[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)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)(C)SSC2(C)C
InChIKey: FFKWSPGRPFQDPJ-CBLYPWAKSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 1746.78
Compound (SMILES): CNC(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3cccc(Cl)c3)CCCC2)cc1
InChIKey: YSAACOQNCBTSSZ-OAQYLSRUSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.97, ALogP 4.14, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): C=C(C)c1cnc(Nc2ccc(N3CCC4(CCN(C)CC4)CC3)c(C)c2)nc1Nc1ccccc1P(C)(C)=O
InChIKey: MQDYUGOWHVPFCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells by fluorescence based microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 558.71, ALogP 6.87, HBA 7, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): COC(=O)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1
InChIKey: QPTCIRZAQUVPQI-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 376.42, ALogP 3.1, HBA 6, HBD 0, PSA 85.28, QED 0.65
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)OCCNc1c2ccccc2nc2ccccc12
InChIKey: WYIIOKOSMAMRRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 22.15 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.41, ALogP 4.96, HBA 6, HBD 2, PSA 106.39, QED 0.2
Compound (SMILES): O=C(NCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1)c1ccccn1
InChIKey: LYWVCSBAIAWGOG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.33, ALogP 2.25, HBA 11, HBD 4, PSA 168.27, QED 0.11
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1
InChIKey: YTQAUCZNPTYTRY-DEOSSOPVSA-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 533.65, ALogP 3.34, HBA 8, HBD 2, PSA 97.72, QED 0.5