lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: KBSUKSFOQICUON-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(CC)nc3cc2OC)[nH]1
InChIKey: PCYLOOUDRYDZKH-IHLOFXLRSA-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 599.82, ALogP 6.79, HBA 6, HBD 2, PSA 100.21, QED 0.19
Compound (SMILES): C/C(=N\NCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1ccncc1
InChIKey: RALJDVYOQIQNOE-GLBLTRFTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.54, ALogP 4.67, HBA 7, HBD 1, PSA 83.89, QED 0.3
Compound (SMILES): O=C(NCc1cn(CCNc2nonc2/C(=N/O)NCc2cccc(Br)c2)nn1)c1ccccn1
InChIKey: KIIAYIPXLMATRX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of human IDO2
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 541.37, ALogP 1.79, HBA 11, HBD 4, PSA 168.27, QED 0.1
Compound (SMILES): C#CCNCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: JXWDPJLZQTYDHD-PGMHBOJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.51, ALogP 3.91, HBA 5, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O
InChIKey: VPHHUVIRYZNBJR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: STING Biochemical [3H]cGAMP Competition Assay: The individual compounds described in the Examples herein are defined as STING agonists by (i) binding to the STING protein as evidenced by a reduction in binding of tritiated cGAMP ligand to the STING protein by at least 20% at 20 uM (concentration of compound being tested) in a STING Biochemical 13H1-cGAMP Competition Assay and (ii) demonstrating interferon production with a 6% or greater induction of IFN-β secretion at 30 uM in the THP1 cell assay (where induction caused by cGAMP at 30 uM was set at 100%).The ability of compounds to bind STING is quantified by the ability to compete with tritiated cGAMP ligand for human STING receptor membrane using a radioactive filter-binding assay. The binding assay employs STING receptor obtained from Hi-Five cell membranes overexpressing full-length HAQ STING prepared in-house and tritiated cGAMP ligand also purified in-house.
Measurement: EC50 = 5172 nM (pChEMBL 5.289999961853027)
Descriptors: MW 322.38, ALogP 3.6, HBA 5, HBD 1, PSA 72.83, QED 0.79
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12
InChIKey: JUSJSSLVMBWWCF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.9, ALogP 1.93, HBA 6, HBD 3, PSA 147.62, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc1
InChIKey: CKMFOJUFMRCWJJ-NRFANRHFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 4.02, HBA 7, HBD 2, PSA 117.83, QED 0.63
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc(C(CO)CO)ccc21
InChIKey: XRYCKSUJUPLGRF-GFCCVEGCSA-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 341.41, ALogP 1.45, HBA 5, HBD 2, PSA 78.59, QED 0.88
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(O)cc1C#N
InChIKey: VQYMUSWYTOBEJJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 403.32, ALogP 3.22, HBA 6, HBD 2, PSA 108.11, QED 0.7
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)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Inhibition of human alpha2beta2 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: CHXJAHBVIRGHIC-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.99, ALogP 2.45, HBA 12, HBD 4, PSA 189.07, QED 0.22
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(O)cc12
InChIKey: WCRNTENIQWCMOY-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 473.89, ALogP 1.94, HBA 6, HBD 3, PSA 130.55, QED 0.46
Compound (SMILES): C#CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1
InChIKey: PZFWQYDCHAHYKD-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 259.29, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CC(C)c1ccc(COc2ccc3[nH]c(=O)oc(=O)c3c2)cc1
InChIKey: IPMOTHAZKSUNDL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 311.34, ALogP 3.18, HBA 4, HBD 1, PSA 72.3, QED 0.8
Compound (SMILES): CC/N=C1\CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21
InChIKey: KQUCCBKZVSQSCI-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.79, ALogP 3.31, HBA 4, HBD 1, PSA 55.62, QED 0.92
Compound (SMILES): CCOCC(Oc1c(C)cccc1C)N1CCN(c2ccccc2OC)CC1
InChIKey: XYELOBZSRUSVNA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.52, ALogP 3.88, HBA 5, HBD 0, PSA 34.17, QED 0.69
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nn(C)cc3c2)[nH]1
InChIKey: GSBGMIOHBWZCMF-NOZRDPDXSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 504.68, ALogP 4.78, HBA 6, HBD 2, PSA 95.91, QED 0.37
Compound (SMILES): C#CCN1CCN(CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIKey: ZPBSNNWJMBOZCP-FOWTUZBSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.43, ALogP 1.84, HBA 7, HBD 0, PSA 87, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1
InChIKey: FYEBEZDMANQCNO-NAKRPHOHSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 560.71, ALogP 6.73, HBA 6, HBD 1, PSA 88.33, QED 0.25
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(CCOC)c3ccc(C=O)nc23)ncc1C#N
InChIKey: YTWXCBAUNTZDRN-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 422.45, ALogP 2.07, HBA 9, HBD 2, PSA 131.16, QED 0.37
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
InChIKey: CTAJIUHHCUXXNI-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 504.55, ALogP 1.24, HBA 10, HBD 2, PSA 145.48, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ncccc23)ccc1O
InChIKey: DIURAOCBPHFCPT-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 1 hrs using m3T nucleoside as substrate by LCMS-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.31, ALogP 1.82, HBA 5, HBD 3, PSA 112.41, QED 0.67
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: PORABIULAYKSHM-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.55, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(c1cnn(C)c1)=CN(C)C(=O)[C@@H]2C
InChIKey: YYAYEFOQKNFTPU-GFCCVEGCSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 311.39, ALogP 2.78, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): CCn1cc(C(=O)Nc2cc(NCCOC)c(C#N)cn2)c2nc(C=O)ccc21
InChIKey: XWANDVUDGQKWIV-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 392.42, ALogP 2.45, HBA 8, HBD 2, PSA 121.93, QED 0.45
Compound (SMILES): COc1cc(C(=O)OCCCN(CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: VNORGXWIRIDDOM-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 775.9, ALogP 8.86, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): C[C@H]1Nc2ncc(C(N)=O)cc2[C@@H]1C
InChIKey: VOSBZPWKFAZMLN-PHDIDXHHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT in human K562 cells measured after 24 hrs by quantitative mass spectrometry
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 191.23, ALogP 1.1, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: HEIISCYNPOUBFU-NBVRZTHBSA-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 805.92, ALogP 7.37, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2c(c1)CCO2
InChIKey: YCOOAERXXWCTKI-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 306.33, ALogP 1.91, HBA 5, HBD 2, PSA 104.12, QED 0.75
Compound (SMILES): CCNC(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1
InChIKey: XVBNHGKORCNSKJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 357.32, ALogP 2.69, HBA 7, HBD 4, PSA 129.23, QED 0.53
Compound (SMILES): C#CCN1CCN(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)CC1
InChIKey: IIEIYNASHHWCHJ-HAVVHWLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 447.56, ALogP 3.51, HBA 6, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): Nc1ncc(-c2nc(N3C4CCC3COC4)nc(N3C4COCC3COC4)n2)c(C(F)F)n1
InChIKey: TXZDQMGQQGAAGN-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.46, ALogP 0.82, HBA 11, HBD 1, PSA 124.64, QED 0.69
Compound (SMILES): COc1cc(Cl)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIKey: BYUTZQUXYNGRJD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.78, ALogP 4.31, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): OCCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4c3CC(c3ccccc3)N4)[nH]2)cc1
InChIKey: HWZKZVQTCPJXHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 476.56, ALogP 6.19, HBA 4, HBD 3, PSA 73.83, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)CC(=O)c1ccc(C)cc1O
InChIKey: KBFVXXLQSIZKNK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human BT-549 cells
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): O=c1[nH]c2ccc(OCc3cccc(Br)c3)cc2c(=O)o1
InChIKey: DRPPLXJKPGZDLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.15, ALogP 2.82, HBA 4, HBD 1, PSA 72.3, QED 0.79
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CN3CCOCC3)ccc21
InChIKey: FVQPSHYOYRLSCD-CYBMUJFWSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.38, ALogP 2.07, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCCCC2)c2ccccc12
InChIKey: FJGMDRUIFWSULY-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.97, ALogP 3.41, HBA 5, HBD 2, PSA 110.32, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(O)CCN(C(C)=O)[C@@H]2N3)cc1
InChIKey: CFNXURINQVABPV-AZUAARDMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human whole red blood cells BChE using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.4, ALogP 2.5, HBA 6, HBD 3, PSA 100.13, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cn2)ccc1O
InChIKey: AUTPWJQNUXXRBG-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.26, ALogP 0.65, HBA 8, HBD 4, PSA 167.58, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C=CN(C)C(=O)[C@@H]2C
InChIKey: JIIOBZVJZOTLTE-SNVBAGLBSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.36, ALogP 2.03, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIKey: BAQRPTTXPKFDPA-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 620.03, ALogP 3.5, HBA 6, HBD 3, PSA 142.66, QED 0.34
Compound (SMILES): CC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O
InChIKey: PDFKFXFZHYHCIS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human BT-549 cells
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 375.24, ALogP 4.48, HBA 4, HBD 0, PSA 51.21, QED 0.74
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1ccc(N2CCOCC2)c(Br)c1
InChIKey: OGEMZMYUTTZMCI-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.23, ALogP 1.11, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): O=C(OCCCCCCN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCCOc1ccc2ccc(=O)oc2c1)c1c2ccccc2cc2ccccc12
InChIKey: HZJFMSHSLWODND-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 785.94, ALogP 11.14, HBA 8, HBD 0, PSA 95.28, QED 0.04
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIKey: LFKMEUIGEGSJAQ-SXOMAYOGSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cn[nH]c2)c2cc([C@@H](O)CO)ccc21
InChIKey: MNDAWZZJIIHLSL-HWPZZCPQSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.36, ALogP 1.4, HBA 4, HBD 3, PSA 89.45, QED 0.8
Compound (SMILES): Cc1cc(NC[C@@H]2CCCC[C@H]2O)c2cn[nH]c2c1
InChIKey: NOMFOZCPHIDQGH-XHDPSFHLSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 259.35, ALogP 2.83, HBA 3, HBD 3, PSA 60.94, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCOCC1
InChIKey: BSAIWOVMAFXWGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta preincubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 350.38, ALogP 2.61, HBA 7, HBD 3, PSA 114.87, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(NCc3ccccc3)cc2)S1
InChIKey: BEKOKFFNZCEVSV-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.38, ALogP 3.62, HBA 4, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: RDSYUZYLYWFYSF-RELWKKBWSA-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 801.93, ALogP 9.26, HBA 11, HBD 0, PSA 122.97, QED 0.02
Compound (SMILES): Nc1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)nc1
InChIKey: VHRHISVDVXQRMH-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 303.28, ALogP 0.32, HBA 7, HBD 5, PSA 150.46, QED 0.53
Compound (SMILES): Cc1ccc2c(c1CCC(=O)NCCCCCC(=O)CNc1ccccc1N)C(=O)C(=O)C(C(C)C)=C2
InChIKey: YDFDQMZRBQYOBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.64, ALogP 4.67, HBA 6, HBD 3, PSA 118.36, QED 0.21
Compound (SMILES): CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: SRNMUDAJXGNOIO-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 352.4, ALogP 2.43, HBA 9, HBD 3, PSA 147.69, QED 0.5
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: FDJSQHVHCVOQLN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
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 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): CCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F
InChIKey: LKAREFJUAQDUOU-INIZCTEOSA-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.91, ALogP 2.53, HBA 5, HBD 3, PSA 119.11, QED 0.46
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIKey: GSEHYSQYWAECFH-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 417.34, ALogP 3.53, HBA 6, HBD 1, PSA 97.11, QED 0.7
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(OCc2ccc(Cl)cc2)cc(-c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: FIICGWXCANJQKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition assessed as reduction in p-nitrophenol release
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 533.82, ALogP 5.51, HBA 5, HBD 3, PSA 87.66, QED 0.23
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/C=C\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(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: LOWNMGBSMQTWIP-GLVZFHOMSA-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 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1529.65
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CCCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: KSFBSRFDKQTDRD-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 477.9, ALogP 2.43, HBA 5, HBD 2, PSA 110.32, QED 0.47
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C5CCCC5)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: ZNTIUNUWTBBLGR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 138.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 501.64, ALogP 4.31, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12
InChIKey: PILODEJWJAFZST-QFIPXVFZSA-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 478.5, ALogP 3.51, HBA 6, HBD 4, PSA 141.86, QED 0.26
Compound (SMILES): C#CCN1CCC(CCc2cccc(OC(=O)Nc3ccccc3)c2)CC1
InChIKey: SZFFVKKUVUJADB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Amplex Red assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 362.47, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC(C)(NC(=O)c1cn(CCCCCF)c2ccccc12)c1ccccc1
InChIKey: ZJCYQNSYQBCKOD-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 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.48, ALogP 5.45, HBA 2, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): O=C(NCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1)c1ccc[nH]1
InChIKey: IZIPUBCVABNVBJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of human IDO2
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 533.32, ALogP 2.18, HBA 10, HBD 5, PSA 171.17, QED 0.09
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc4[nH]ccc4c3)nc(N3CCOCC3)n2)c(F)c1
InChIKey: NPNMZRJREJBKKG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 463.47, ALogP 2.88, HBA 8, HBD 1, PSA 109.36, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)[nH]1
InChIKey: ANZQYGJNTXEGBA-RSXGOPAZSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.69, ALogP 5.89, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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(N)=O)C(=O)O
InChIKey: DEWHPSCFRSGWHF-UYGACPDMSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 4759.32
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1cc(C(=O)NO)no1
InChIKey: BBIGAQCREXKXGK-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 548.95, ALogP 1.76, HBA 13, HBD 4, PSA 215.1, QED 0.21
Compound (SMILES): CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: KOESKHPJDCBLAZ-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 445.88, ALogP 2.09, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: ZBMILIUDWNGSSH-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 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 358.35, ALogP 1.05, HBA 6, HBD 4, PSA 131.86, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCNCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: MYORKXGAGCDMPK-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 < 0.495 nM (pChEMBL 9.305000305175781)
Descriptors: MW 498.97, ALogP 3.69, HBA 7, HBD 2, PSA 100.11, QED 0.4
Compound (SMILES): O=c1c(NCCCCc2c3c(nc4cc(Cl)ccc24)CCCC3)c(NCCCCc2c3c(nc4ccc(Cl)cc24)CCCC3)c1=O
InChIKey: BQVZIZUQUFCCJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BchE by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 655.67, ALogP 8.31, HBA 6, HBD 2, PSA 83.98, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: XMCATYNOVRHITF-MFTKENDISA-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 4263.62
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: SDRUIRUVJRQJDP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.85, HBA 8, HBD 1, PSA 93.01, QED 0.63
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2CC)[nH]1
InChIKey: MZCMRPRNHRPNAJ-IZLXSDGUSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 543.76, ALogP 6.31, HBA 5, HBD 2, PSA 90.98, QED 0.26
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](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cccc(C(=O)NC6=NCCS6)c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=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\1C
InChIKey: RTNIDVIKBKRJNV-FEIHLVJKSA-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 1780.25
Compound (SMILES): C#CCN1CCN(CCNc2ccc(/C=C3/SC(=O)NC3=O)cc2)CC1
InChIKey: CRKWPLRUNDARPK-SAPNQHFASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.48, ALogP 1.67, HBA 6, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(F)c(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)c1
InChIKey: PICOCDMPOQHBCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.55, ALogP 6.84, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(C(CO)CO)ccc21
InChIKey: VEEBZTMCSPGMEX-SNVBAGLBSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 261.32, ALogP 1.3, HBA 3, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): Cc1ccc(COc2ccc3[nH]c(=O)oc(=O)c3c2)cc1
InChIKey: LSUPZGBGSLEZJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 283.28, ALogP 2.37, HBA 4, HBD 1, PSA 72.3, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: VMWGQRJJRHORGQ-FTJBHMTQSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 546.71, ALogP 6.03, HBA 7, HBD 1, PSA 97.56, QED 0.28
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIKey: BTGOFNKIKCWRND-MIXAMLLLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 604.7, ALogP 6.12, HBA 9, HBD 1, PSA 104.79, QED 0.16