lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: GWHVQKPDRWTKRG-LKFCYVNXSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.32, ALogP 3.54, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): CCOc1ccc2c(c1)C(c1cc[nH]n1)=CN(C)C(=O)C2C
InChIKey: JBGZRMSDKXOUGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 297.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1
InChIKey: JYPKCBCKWWHGLN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 438.56, ALogP 2.96, HBA 9, HBD 3, PSA 112.3, QED 0.5
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIKey: KXQWATBDGYYSLT-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.93, ALogP 2.02, HBA 7, HBD 2, PSA 136.62, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])[C@@]([2H])(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-FJKVMUFJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine transporter (unknown origin) assessed as inhibition of dopamine reuptake
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CO)c(O)c1C2=O
InChIKey: UTMAXIKQMRKLOV-UACIBIBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 314 residues) expressed in baculovirus-insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.41, ALogP -1.15, HBA 11, HBD 6, PSA 183.21, QED 0.27
Compound (SMILES): C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(=O)c2ccccc2)c1
InChIKey: MTQACUMKCYNEBR-OORIHMLWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGF2alpha content using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 536.46, ALogP 5.57, HBA 5, HBD 1, PSA 75.43, QED 0.28
Compound (SMILES): NC1CC1c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIKey: CRCCUAFDUKKGDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.4, ALogP 3.46, HBA 2, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: IKKZJZVPINEDJP-PZYGRECOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(C)(NC(=O)c1nn(CCCCCF)c2ccccc12)c1ccccc1
InChIKey: XSHGVIPHMOTDCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in mouse AtT20 cells by FLIPR assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 367.47, ALogP 4.84, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1cc(C(=O)OCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ISKFBHCVCONJQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 751.83, ALogP 6.19, HBA 14, HBD 0, PSA 150.66, QED 0.05
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1O
InChIKey: KFUQBJXTPOYKIN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using A-beta-PP as substrate by fluorescence based assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 391.51, ALogP 3.73, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccc4ccccc4c3)n2)CC1
InChIKey: AFNNYMZEMGROFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Raclopride from human 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.55, ALogP 3.39, HBA 7, HBD 1, PSA 71.17, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3ncccc3c2)[nH]1
InChIKey: YOHLCDCODSEIAJ-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells 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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: CBDQDYXZWIQXDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by TR-FRET assay
Measurement: IC50 < 4.95 nM (pChEMBL 8.305000305175781)
Descriptors: MW 718.21, ALogP 3.26, HBA 12, HBD 2, PSA 171.33, QED 0.09
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1Cl
InChIKey: COFFSKODPZSCMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.83, ALogP 2.74, HBA 7, HBD 2, PSA 98.14, QED 0.48
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](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@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DWGPHVUHYCXHPV-TYSPGDONSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3555.96
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2cn[nH]c12
InChIKey: XREKIXFPJSQSGK-TVQRCGJNSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 39160 nM (pChEMBL 4.409999847412109)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOC(C)(C)C1
InChIKey: UTHMBBRRISIROG-WGKWZLCJSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as measuring phosphorylated Akt level incubated for 24 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1099.45
Compound (SMILES): O=C(O)[C@@H](CCB(O)O)NCc1c[nH]cn1
InChIKey: JBISBMUZBNLAPG-SSDOTTSWSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1 transpeptidation in Pichia pastoris using L-GpNA as substrate in presence of Gly-Gly
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 227.03
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2[nH]ccc2c1
InChIKey: ZNXAYEGOHFOKMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4KA catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.32, ALogP 2.46, HBA 4, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C)C(=O)N(C)C=C2
InChIKey: DIOZLEANHAFFJH-VIFPVBQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.29, ALogP 2.25, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CO)cc12
InChIKey: DVFKAYIISKAWHC-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.92, ALogP 1.73, HBA 6, HBD 3, PSA 130.55, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: UHMDEXRAFGLXEO-WDYNHAJCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells 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 585.79, ALogP 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.21
Compound (SMILES): Brc1cc(NCc2ccccn2)c2cn[nH]c2c1
InChIKey: GAVMNSSKTMQGGP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 303.16, ALogP 3.33, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)/C(=N\OCc2cn(-c3cnc(N4CCN(c5ncc(C(=O)NCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)nc3)nn2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: IWKRNANVYFPJQY-SKKXZCMUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated 4EBP1 incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1746.09
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnn(-c2ccc(F)cc2)c1
InChIKey: NEPGOCUKNORYKY-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 305.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): C#CCNCCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: BISVZHUATIHCQV-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 345.38, ALogP 2.24, HBA 6, HBD 1, PSA 92.55, QED 0.27
Compound (SMILES): Brc1cc(NC[C@@H]2CCCCN2)c2cn[nH]c2c1
InChIKey: DOHLUHMLJZLAIB-JTQLQIEISA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 309.21, ALogP 2.88, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): CCOCC(Oc1c(C)cccc1Cl)N1CCN(c2ccccc2OC)CC1
InChIKey: FHEDHTCLJLQVJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin) assessed as inhibition constant
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 404.94, ALogP 4.22, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YHYRUQPHDXKLHX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO demethylation activity expressed in Escherichia coli BL21 (DE3) incubated for 30 mins using 5-mer ssRNA oligonucleotide [GG(m6A)CU] as substrate by LCMS-based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 344.33, ALogP 0.7, HBA 6, HBD 5, PSA 140.65, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(-c3ccccc3)[nH]c2=O)[nH]1
InChIKey: SOGLRFYVWLNDOX-IAPPQJPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells 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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.74, ALogP 5.64, HBA 5, HBD 3, PSA 110.95, QED 0.24
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: UHNUMVMPDKNPFZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14542
Assay: Inhibition of human ENT2 transfected in nucleoside transporter-deficient pig PK-15 cells assessed as inhibition of [3H]-uridine uptake by liquid scintillation counter analysis
Measurement: IC50 = 77120 nM (pChEMBL 4.110000133514404)
Descriptors: MW 409.47, ALogP 2.67, HBA 8, HBD 2, PSA 92.43, QED 0.64
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N
InChIKey: JBKRLZPXWNTYBD-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.38, ALogP 4.67, HBA 5, HBD 1, PSA 87.88, QED 0.5
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)OCCOCCNC(=O)c3cc4c(OC(=O)N(C)C)cccc4[n+](C)c3)cc21.COS(=O)(=O)[O-]
InChIKey: ZSFKPACEHFMZRW-JCDSVUNTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 623.71, ALogP 4.05, HBA 10, HBD 1, PSA 127.59, QED 0.11
Compound (SMILES): C#CCNCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: MRDFLBINVZYMRB-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 317.33, ALogP 1.81, HBA 6, HBD 1, PSA 92.55, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-c4ncco4)ccc3c2)[nH]1
InChIKey: DEPGTCNZKXMKRK-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells 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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 568.72, ALogP 6.1, HBA 7, HBD 2, PSA 117.01, QED 0.2
Compound (SMILES): CN(CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: MHNJFYNTZCXCAI-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 488.48, ALogP 0.81, HBA 9, HBD 2, PSA 165.98, QED 0.19
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: In Vitro PI3K Alpha Binding Assay: N-terminally His-tagged PI3K alpha (Cat. No. PV4789; 0.49 mg/ml), Alexa Fluor® 647 labeled kinase Tracer 314 (Cat. No. PV6087), Biotin anti-His Tag antibody (Cat. No PV6089) and LanthaScreen® Eu-Streptavidin (Cat. No. PV5899) were purchased from Life Technologies. The 1× Kinase Buffer A consists of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, and 0.01% (v/v) Brij-35 (Sigma Cat. No. B4184-100ML).A 4-fold serial dilution of each compound to be tested was prepared in DMSO (master dilution) in a 96-well polystyrene plate (Falcon Cat. No. 353072, flat bottom) with the highest concentration at 1000 μM and the lowest at 0.004 μM. The master dilution series were diluted further 33.3-fold into Kinase Buffer A by transferring 5 μl of each concentration of diluted compound to 162 μl Kinase Buffer A in a new 96-well plate resulting to a 3-fold serially compound dilution. Based on a Tracer 314 titration experiment a working concentration of 20 nM was chosen. Therefore a 60 nM Tracer 314 solution in Kinase Buffer A was prepared resulting in a 3-fold concentrated solution. A 3-fold concentrated kinase/antibody solution at 15 nM kinase, 6 nM antibody and 6 nM Eu-Streptavidin was prepared in Kinase Buffer A. Five μl of each 3× serially diluted compound were dispensed in a 384-well plate in duplicate. Then to each well 5 μl of 3× kinase/antibody mixture was added followed by the addition of 5 μl 3× Tracer 314 solution. After 1 h incubation at rt, time-resolved FRET was measured with a Synergy 4 multi-mode microplate reader (Biotek Instruments) using the following settings: 100 μs delay before data collection, 200 μs time for data collection, 10 measurements per data point. Emission filter: 665 nm/8 nm with sensitivity set to 163 and 620 nm/10 nm with sensitivity set to 135; Excitation filter: 340 nm/30 nm; Dichroic mirror 400 nm.
Measurement: IC50 = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): C#CCNCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: HYLXXMMNQVHYMK-CPNJWEJPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 378.45, ALogP 3.48, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: SXUVGZOFHFQLJM-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.88, ALogP 1.06, HBA 6, HBD 3, PSA 130.55, QED 0.44
Compound (SMILES): CC1(C)CN(c2cc(Br)cc3[nH]ncc23)CCN1S(C)(=O)=O
InChIKey: BIIWYCXHBSDMMY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.3, ALogP 2.19, HBA 4, HBD 1, PSA 69.3, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: XKEHPAPOIOAUSS-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of his tagged Escherichia coli K12 MurA C115D mutant using UDP-N-acetylglucosamine as substrate in presence of DTT and PEP by microplate reader analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 508.98, ALogP 6.45, HBA 7, HBD 1, PSA 92.87, QED 0.32
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ncc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: WIZPFVWZYLEGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 478.41, ALogP 3.86, HBA 9, HBD 2, PSA 100.27, QED 0.53
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3ccccc3[nH]2)c(F)c1
InChIKey: WAYYBPOBBZQPQM-MGPLVRAMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.33, ALogP 2.85, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): NC(=O)c1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: NGACBAAYLMDCFT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.55, ALogP 6.87, HBA 7, HBD 3, PSA 105.82, QED 0.21
Compound (SMILES): CCCN(CCCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: KBDZFZJFGKYVBZ-KLSSUPLUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1075.26
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: AXJMHYVIDULUSR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to S1PR3 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 548.66, ALogP 6.36, HBA 5, HBD 2, PSA 83.14, QED 0.31
Compound (SMILES): c1ccc2c(c1)CN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: ODPBEOCHSYLAAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.49, ALogP 4.35, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): O=C(c1ccco1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BRSYPDLBVOONCG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 45 mins by cAMP HTRF assay
Measurement: EC50 = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.51, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: UXVDRVYHVVIJDC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 2.94, HBA 7, HBD 0, PSA 69.48, QED 0.58
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CC)C(=O)O)c1
InChIKey: GUBNCIVJPQSDPX-RSXGOPAZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 616.69, ALogP 4.12, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: OTVIWYGIKNJZKP-UHFFFAOYSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: Antagonist activity against human P2X5R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.34, ALogP 2.45, HBA 6, HBD 2, PSA 102.73, QED 0.5
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cccc(F)c3)n2)c1
InChIKey: NOWAWLXYDFVEIE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495, ALogP 4.84, HBA 6, HBD 3, PSA 82.18, QED 0.45
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N3)c2)cn1
InChIKey: DDJPZDFVKYYYNV-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand binding competition assay
Measurement: IC50 = 14670 nM (pChEMBL 4.829999923706055)
Descriptors: MW 453.47, ALogP 1.82, HBA 7, HBD 3, PSA 134.13, QED 0.63
Compound (SMILES): COc1cc(F)cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIKey: XBIGUIIBZSJSRE-ZIAGYGMSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of CYP1A2 in pooled human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccsc2)cnc1Nc1ncc(Cl)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: LHNBRBPQHIBQIE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 275.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.87, ALogP 6.67, HBA 8, HBD 2, PSA 105.87, QED 0.23
Compound (SMILES): O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: YNJLPUNKRNXONY-SCRDCRAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta (unknown origin) by TR-FRET assay
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 501.71, ALogP 1.82, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccncc1Cl
InChIKey: VJMGDLPALUOJRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2806 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.21, ALogP 4.1, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: KMTDLBRMZRXZBM-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 650.8, ALogP 3.2, HBA 7, HBD 4, PSA 167.15, QED 0.19
Compound (SMILES): [2H]C([2H])(C1CCOCC1)N1CCC2(CC1)C[C@H]2CNc1ccc(-c2cc(F)cc(F)c2F)nn1
InChIKey: KRMYNVCNISSHTN-AZIOYXGJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic acetylcholine M2 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.52, ALogP 4.5, HBA 5, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): Clc1cnc(Br)nc1-n1ccc2ncccc21
InChIKey: YPDJEJUMGXEYFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins in presence of 250 uM by ADP-Glo kinase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.55, ALogP 3.23, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
InChIKey: LEHAVESJYADTSX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 282.25, ALogP 1.58, HBA 3, HBD 3, PSA 103.02, QED 0.62
Compound (SMILES): CN1CCC(NC(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: BGTCQMOKELTTDL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.96, ALogP 4.45, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): CC(C)c1cnc(N2CCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: SCVDBJNKZKCFPQ-DVECYGJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.55, ALogP 3.8, HBA 8, HBD 2, PSA 90.3, QED 0.61
Compound (SMILES): O=C1CSc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1
InChIKey: WMSOXFNMLZYNTB-CWJUMGKGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.53, ALogP 1.99, HBA 9, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CNCc2cccs2)cc1
InChIKey: GJNDVFBPCAHZQU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using H2N-Arg- His-Lys(Ac)-Lys(Ac)-AMC as substrate incubated for 90 mins and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 262.33, ALogP 2.16, HBA 4, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C(F)=C2
InChIKey: BBESGANVRPQFJB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Receptor Coactivator Assay: Purchasing invitrogen PV4833 kits. The procedure refers to LanthaScreen TR-FRET Farnesoid X Receptor Coactivator AssayFirst, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3000 μM. The solution at the maximum concentration was diluted by 3-fold serial dilution in DMSO to get 10 concentrations;Second, the above prepared solutions of different concentrations were diluted to 50-fold with a buffer supplied with the kit, to 2× compound solution, followed by mixing and then 10 μL of the diluted solution was added to a 384 well plate;Third, FXR-LBD was diluted with a buffer to 4× solution, and 5 μL of the diluent was added to the 384 well plate of second step;Fourth, Fluorescein-SRC2-2 and Tb anti-GST antibody were diluted to 4× Fluorescein-SRC2-2 and Tb anti-GST antibody solution. Then two reagents were mixed together, and 5 μL of the mixture was added to the 384 well plate of third step;Finally, the solution of the 384 well above was mixed uniformly by centrifuging, and then incubated at room temperature for 1 h. Then the TR-FRET Endpoint method was used for measuring the solution at wavelengths of 520 nm, 495 nm and 337 nm. EC50 values were calculated according to the measured value of ER=520 nm/495 nm.
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 539.35, ALogP 7.77, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PKYYZQOBCGJFPK-CURYUGHLSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 314.39, ALogP 1.72, HBA 2, HBD 4, PSA 108.19, QED 0.37
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCCC1=N2
InChIKey: WHVZYWOSAKGOJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 327.47, ALogP 3.97, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)[C@@H](F)C4)n3)cc12
InChIKey: CDURQNGJJQWXCB-ADDBBOADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 556.71, ALogP 4.06, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: KIGMIIUUZOKFLS-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 315.42, ALogP 2.68, HBA 3, HBD 2, PSA 77.12, QED 0.82
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: NGQDZGVKQZOSOP-YVIAKKBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 600.68, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): CCN1CCN(CCCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
InChIKey: GGOOYOFDSPJDBT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor expressed in CHO cells assessed as inhibition of vasopressin-induced cAMP accumulation incubated for 1 hr
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 601.8, ALogP 6.49, HBA 5, HBD 1, PSA 59.13, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(COc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1F
InChIKey: GTTGPBZQHVWCOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.82, ALogP 5.33, HBA 5, HBD 1, PSA 81.79, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: BKVNUDPGBHZKGD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 474.59, ALogP 3.7, HBA 6, HBD 2, PSA 109.32, QED 0.34
Compound (SMILES): N=C1N[C@H]2[C@H](C(=O)O)NC(=N)N3C[C@H](OC(=O)c4ccccc4)C(O)(O)[C@]23N1
InChIKey: GXQODVAZRZCUHG-OFYUCFFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.36, ALogP -2.61, HBA 7, HBD 8, PSA 191.09, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OIFLLXKDUHOLIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 403.46, ALogP 3.8, HBA 4, HBD 2, PSA 102.15, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1
InChIKey: KOMPCIUKVGZKBN-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 539.62, ALogP 5.68, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-QPTUXGOLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCOc5cc(C#N)ccc54)cc23)cc(C)n1
InChIKey: DEQWHDRZTQUHTK-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.47, ALogP 5.05, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(OCCN(C)C)nc2)CCN1C(=O)Cn1cnc2cccnc21
InChIKey: SYQRCZRHRQEMDZ-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.62, ALogP 3.04, HBA 11, HBD 0, PSA 105.4, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccccc2CSC[C@@H](C(N)=O)NC1=O
InChIKey: CVFOOTMEXJIPIT-ZQZJLAJUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1319.63
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1ccccc1.Cl.Cl
InChIKey: YQZTUEBEBYMUAM-YQFADDPSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.45, ALogP 1.43, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FMURDBFJORVTBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: RDEONVCPWYDGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4339 nM (pChEMBL 5.360000133514404)
Descriptors: MW 526.73, ALogP 5.74, HBA 6, HBD 1, PSA 80.47, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC3CCCCC3)cc3c1[C@H](C2)N(C)CC3
InChIKey: CQKDPWYWVIJDAM-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.55, ALogP 5.18, HBA 5, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nccnc21
InChIKey: AMSYYFVSGWPACL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.32, ALogP 1.42, HBA 6, HBD 3, PSA 120.05, QED 0.66