lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(I)cc1C#N
InChIKey: CYSAVLRLHGHIKG-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.21, ALogP 4.12, HBA 5, HBD 1, PSA 87.88, QED 0.53
Compound (SMILES): OCC(Nc1cc(Br)cc2[nH]ncc12)c1ccccc1
InChIKey: POUZWSUYGNARKL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 42870 nM (pChEMBL 4.369999885559082)
Descriptors: MW 332.2, ALogP 3.47, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)CC1
InChIKey: SVFNZPSBDUEREY-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 414.96, ALogP 1.87, HBA 4, HBD 1, PSA 72.96, QED 0.8
Compound (SMILES): CC(Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: CGZXQBNAWSMHFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 673.36, ALogP 5.3, HBA 10, HBD 1, PSA 135.26, QED 0.23
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: CVMZRJQIEUQWJM-VIFPVBQESA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.43, ALogP 2.99, HBA 9, HBD 3, PSA 147.69, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(CN(C(=O)CCC(=O)OC(C)(C)C)C(C(=O)NC3CCCCC3)c3c[nH]c4cc(Cl)ccc34)nn2)c(C)c1
InChIKey: BDBJRQVRBCTOEL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 704.27, ALogP 6.31, HBA 8, HBD 3, PSA 151.31, QED 0.15
Compound (SMILES): CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)c1
InChIKey: FKSCOWJURPRAGR-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468, ALogP 3.82, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc32)CCC1
InChIKey: JUVAOVBSTMBYPN-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 382.4, ALogP 2.71, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): O=C(c1ccc2c(-c3cccnc3)nc(-c3ccccc3)nc2c1)N1CCCCC1
InChIKey: NCDBQQVDXHCGGT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.48, ALogP 4.98, HBA 4, HBD 0, PSA 58.98, QED 0.49
Compound (SMILES): O=C1Cc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: KYXLHCQSLKXNMU-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21 using LC3B-PLA2 as substrate incubated for 30 to 60 mins by High-throughput screening assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.22, ALogP 1.51, HBA 7, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): COC(=O)CCC/C=C\C/C=C\C/C=C\CCOC(=O)Nc1ccc(OC)cc1
InChIKey: YMUKKTVWODGPKK-LJFLDRDWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 401.5, ALogP 5.43, HBA 5, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): N[C@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: LBYNAJSMGGMTQB-CABZTGNLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.24, ALogP 3.25, HBA 3, HBD 3, PSA 66.73, QED 0.81
Compound (SMILES): O=C(O)[C@@H](CCB(O)O)NCCCc1ccccc1
InChIKey: ZLXGCCKNCVRKQU-GFCCVEGCSA-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 265.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LYGRFINVJYOLKZ-QSGCUPGWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 2136.54
Compound (SMILES): COc1cc(OC)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Cl
InChIKey: GGXGVBQCYFQKID-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.68, ALogP 2.22, HBA 5, HBD 1, PSA 73.32, QED 0.92
Compound (SMILES): NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: CNXBYALMVOPTMF-KRWDZBQOSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.89, ALogP 2.24, HBA 5, HBD 2, PSA 110.32, QED 0.59
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@@H]1C
InChIKey: MHUXWVXSHPKHOH-UMFRNSKPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC-3 cells assessed as measuring phosphorylated S6K level incubated for 24 hrs by AlphaLISA assay
Measurement: IC50 < 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1085.43
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCCC[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: FXLAGHGNAGPJGH-QBZGUAMPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1545.69
Compound (SMILES): CCOC(=O)/C=C/OC(=O)[C@@H]1CCCN1C(=O)CN
InChIKey: MXNXCDMAPBMFBL-IWGCBNPKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 270.29, ALogP -0.44, HBA 6, HBD 1, PSA 98.93, QED 0.41
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1
InChIKey: ZXGNAMBNNDCNFZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.42, ALogP 3.02, HBA 4, HBD 1, PSA 89.18, QED 0.78
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)[nH]1
InChIKey: DDNWDPJEUUPJGI-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 527.71, ALogP 5.96, HBA 5, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): O=C(c1ccc2ncc(-c3cncnc3)nc2c1)N1CCCCC1
InChIKey: VEUBXBRCHXSNJG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.37, ALogP 2.71, HBA 5, HBD 0, PSA 71.87, QED 0.73
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/C=C/C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=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: GBSSQVYKTPDZOZ-VYWZAESESA-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1515.62
Compound (SMILES): CNc1ccncc1C(N)=O
InChIKey: IMEOSBSSLREHMB-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.17, ALogP 0.22, HBA 3, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): CCCCCCCNC(=O)OCCN1CCN(CCCCCOc2ccc3ccc(=O)[nH]c3c2)CC1
InChIKey: CRJBXDXPYHAQQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.68, ALogP 4.39, HBA 6, HBD 2, PSA 86.9, QED 0.33
Compound (SMILES): Cc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(NN3CCOCC3)n2)cc1Cl
InChIKey: NPZMGUUBBGUJMB-YDZHTSKRSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.92, ALogP 3.39, HBA 10, HBD 4, PSA 119.82, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OXFCTAAAUSBQAO-TUAWEVJTSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 559.68, ALogP 0.68, HBA 8, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(F)(F)C3)CC2)CC1
InChIKey: RHXPCQKXFWPADZ-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.1, ALogP 0.35, HBA 7, HBD 1, PSA 122.81, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(Cc2cn(C)nc2-c2cc(Cl)nc(N)n2)c1
InChIKey: JZMTYFZDRIYFTR-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 356.82, ALogP 2.06, HBA 6, HBD 2, PSA 98.72, 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](CCCCN)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: UDWUBMUQFIDTJI-WTXMZRODSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1845.96
Compound (SMILES): Cc1c(CN2C3CCC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C
InChIKey: DVKYZVMXIFFGCQ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.66, ALogP 3.42, HBA 7, HBD 0, PSA 71.64, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JSKKFWFNLXTZGY-LCVOISBMSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 2165.58
Compound (SMILES): CC(C)[C@H](NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: MYFSESRFSSSFDZ-YBAZSGAOSA-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 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1496.53
Compound (SMILES): CC(Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)C1CCOCC1
InChIKey: FCNZFMLLGPWAMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 611.5, ALogP 3.66, HBA 10, HBD 1, PSA 131.6, QED 0.36
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(CC(C)C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: DCMVXKHQGWKULA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.47, ALogP 3.08, HBA 8, HBD 2, PSA 121.93, QED 0.4
Compound (SMILES): C/C=C/OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIKey: AMIJKBAGVHQWJM-WCLGHDHESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.61, ALogP 3.64, HBA 7, HBD 2, PSA 123.27, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])C(N[C@@]([2H])(C)C(=O)c1cccc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIKey: SNPPWIUOZRMYNY-DFCQVBDGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine transporter (unknown origin) assessed as inhibition of norepinephrine reuptake
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cccc(O)c3[nH]1)nn2C1CCOCC1
InChIKey: FPBHABZEDHGIJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 350.38, ALogP 2.61, HBA 7, HBD 3, PSA 114.87, QED 0.51
Compound (SMILES): COC(=O)c1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
InChIKey: YZYYAEZVIBNWRH-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.93, ALogP 2.02, HBA 7, HBD 2, PSA 136.62, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1
InChIKey: ZLILJPNLNPNCKD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 361.45, ALogP 3.38, HBA 5, HBD 0, PSA 62.22, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3c(c2)ncn3-c2ccccc2)cc1OC
InChIKey: RKCHBVGHHUNIDT-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.38, ALogP 4.1, HBA 5, HBD 0, PSA 49.17, QED 0.56
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N[C@@H]4CCCC[C@H]4O)cc3)cc2)nc2c1CCC2
InChIKey: CBVRSDFQRSNOJK-DNQXCXABSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 511.67, ALogP 3.8, HBA 6, HBD 3, PSA 112.15, QED 0.33
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2cccc(-c3cc(=O)c4ccccc4o3)c2)c1
InChIKey: UKAHGKQMJOMGBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 528.65, ALogP 6.64, HBA 6, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: RYALDUINFMKUIR-OGLKEZPNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 603.17, ALogP 5.33, HBA 7, HBD 2, PSA 96.94, QED 0.39
Compound (SMILES): COc1cc(NC(=O)CCCCCC(=O)NO)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: WUWRJISDNLQCCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Bos-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.58, ALogP 4.78, HBA 8, HBD 4, PSA 130.4, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: URGNXXNXXKALNJ-FOWTUZBSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 777.86, ALogP 6.59, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): CN[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIKey: NDRARVKETDZHBS-AWEZNQCLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS and nigericin-stimulated human PBMC cells assessed as reduction in IL-1beta release preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 1.5 hrs by ELISA analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 431.52, ALogP 1.35, HBA 7, HBD 3, PSA 114.35, QED 0.67
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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CSSC2(C)C
InChIKey: LBCONOSZVXIZDN-CEDOPLEWSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1873.93
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CCCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: KQBVPKAUZXITDR-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 475.91, ALogP 1.46, HBA 6, HBD 3, PSA 130.55, QED 0.41
Compound (SMILES): Cn1c([C@@H]2C[C@@H](OC(=O)NCc3ccc(C(=O)NO)cc3)CN2c2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: PBEFMIZHXNLOLO-BEFAXECRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 605.02, ALogP 1.78, HBA 13, HBD 5, PSA 227.4, QED 0.16
Compound (SMILES): Cc1nn(C)cc1-c1cnc2ccc(C(=O)N3CCCCC3)cc2n1
InChIKey: NBVHEDZEUSAFOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 2.96, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCC(C(F)(F)F)CC2)CC1
InChIKey: RVKJSFXEARCUFG-AWEZNQCLSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 512.98, ALogP 2.81, HBA 5, HBD 1, PSA 82.19, QED 0.63
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIKey: VUMMVGAJTABRLI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3X (unknown origin) helicase activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.41, ALogP 5.27, HBA 4, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): CC(C)[C@@]12C[C@@H](C[C@@H](CCCCc3ccccc3)O1)OC(=O)C[C@H](CO)OC(=O)CCO2
InChIKey: BSSIEJNTKGYHRD-NMOFPLQQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]-PDBu binding to PKCalpha C1A domain (unknown origin) by competitive binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.56, ALogP 3.56, HBA 7, HBD 1, PSA 91.29, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIKey: XTUNSRVRFCBTOR-VWNXMTODSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): COc1cc(CNc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)ccc1OC(=O)N(C)C
InChIKey: MQYMVWGJBVHCAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.48, ALogP 2.92, HBA 8, HBD 2, PSA 114.37, QED 0.62
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1C(=O)O
InChIKey: OQAWIZPSBYEYCV-YVLHZVERSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.5, ALogP 3.34, HBA 7, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): COc1ccc(/N=C(\N)CC(O)c2cc3c(F)cc(F)cc3c3cc(C(F)(F)F)ccc23)cc1.Cl
InChIKey: QNYJWBQJBALMRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.43, ALogP 6.41, HBA 3, HBD 2, PSA 67.84, QED 0.15
Compound (SMILES): N.O=C(Nc1ccc(N2CCOCC2)c(Br)c1)NS(=O)(=O)O
InChIKey: MFKPXVPPBGREQH-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.22, ALogP 1.21, HBA 5, HBD 3, PSA 107.97, QED 0.68
Compound (SMILES): NC(=O)c1cnc2c(c1Cl)CCN2
InChIKey: YBSOOTSSADFLOU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 197.62, ALogP 0.8, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Cc1c(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cnn1C
InChIKey: DTNLNTUQICFMLF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS and nigericin-stimulated human PBMC cells assessed as reduction in IL-1beta release preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 1.5 hrs by ELISA analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 374.47, ALogP 2.22, HBA 5, HBD 2, PSA 93.09, QED 0.86
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C1CCC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: QACGPGCXRCOZSX-WDYNHAJCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 585.79, ALogP 6.68, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOC[C@H]2CO)n1
InChIKey: XVGSKZXXLKUEIO-MRXNPFEDSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.93, ALogP 2.63, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCCN3CCN(Cc4ccccc4)CC3)cc2)S1
InChIKey: ULTRQKVHXRQONI-LTGZKZEYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 18070 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.54, ALogP 3.21, HBA 6, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC/C=C/C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=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: GUZCNRRZLJHXOF-NYFRUPHESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1529.65
Compound (SMILES): Nc1cc(Br)cc2[nH]ncc12
InChIKey: JORDVWJEXMDSBI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by Cornhish-Bowden method
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): N[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: DPPIOMVVZPSRDW-VWNXMTODSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): COc1cccc2c1CCCC2NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: LPNBFWMWGSHSBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-nitrophenylacetate as substrate by spectrophotometry
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 390.46, ALogP 2.83, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cc2)ccc1O
InChIKey: ITMKUXMZMOBJES-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(21-44)K27Me3-GK-biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 332.27, ALogP 1.25, HBA 7, HBD 4, PSA 154.69, QED 0.45
Compound (SMILES): O=C(OCCCCCCCN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCCOc1ccc2ccc(=O)oc2c1)c1c2ccccc2cc2ccccc12
InChIKey: ZBZXCXABUXCSBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 799.96, ALogP 11.53, HBA 8, HBD 0, PSA 95.28, QED 0.03
Compound (SMILES): CC(Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cc(F)cc1Cl
InChIKey: RDTHLBIVCFZMSN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 690.36, ALogP 6.05, HBA 9, HBD 1, PSA 122.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: RADIGYFECVSLSP-OAQYLSRUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.94, ALogP 4.79, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(NC(N)=O)cc2)c2ccc(F)cc21
InChIKey: ORIUNBWXEMGXPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His tagged IDO1 (unknown origin) expressed in Escherichia coli incubated for 1.5 hrs by FULOstar OMEGA plate reader method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 283.31, ALogP 3.48, HBA 2, HBD 2, PSA 60.05, QED 0.74
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O)C(C)C
InChIKey: OOXOYMUHKMEWQJ-HFJZEDLMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1634.7
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12
InChIKey: KBSUKSFOQICUON-LKFCYVNXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2F)nc2c1CCC2
InChIKey: AJIVCOIGKWHZKA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.62, ALogP 2.95, HBA 6, HBD 2, PSA 95.16, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UWOYVOORLODMBE-SXGCRXOVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1438.45
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O)C12CCC(CCCCC)(CC1)CC2
InChIKey: UYCGANVIMDDJSZ-GJCYUWIDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.7, ALogP 4.26, HBA 5, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1O
InChIKey: SUENHWKSFWUJEQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO production measured after 24 hrs by ELISA
Measurement: EC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.33, ALogP 0.82, HBA 7, HBD 4, PSA 158.58, QED 0.53
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 599.82, ALogP 6.79, HBA 6, HBD 2, PSA 100.21, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3COC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IODQLCKSDFPSPP-HSHQBRGVSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 2167.51
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1ccc(-c2ccccc2)cc1
InChIKey: QEQOTQDSVWZYIU-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of wild type his tagged Escherichia coli K12 MurA using UDP-N-acetylglucosamine as substrate preincubated with substrate for 30 mins prior to compound addition for 15 mins followed by DTT and PEP addition and measured after 30 mins by malachite green based microplate reader analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.55, ALogP 5.73, HBA 6, HBD 1, PSA 79.73, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCC2(CC1)CN(S(=O)(=O)N1CCC(C)CC1)C2
InChIKey: ADNXMOMVCLJASG-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 3.26, HBA 4, HBD 1, PSA 82.19, QED 0.73
Compound (SMILES): COc1ccc(-c2c3occc3c(OC[C@H]3OC3(C)C)c3ccc(=O)oc23)cc1OC
InChIKey: CQGOQNTWNLHXMY-GOSISDBHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) overexpressing in dog MDCK-II-BCRP cells measured after 30 mins by flow cytometric analysis
Measurement: IC50 = 43070 nM (pChEMBL 4.369999885559082)
Descriptors: MW 422.43, ALogP 4.78, HBA 7, HBD 0, PSA 83.57, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3c(OC)cccc3s2)C1c1ccc(-c2ccccc2)cc1
InChIKey: JKXIHHLCHWSDOR-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of wild type his tagged Escherichia coli K12 MurA using UDP-N-acetylglucosamine as substrate preincubated with substrate for 30 mins prior to compound addition for 15 mins followed by DTT and PEP addition and measured after 30 mins by malachite green based microplate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.55, ALogP 5.44, HBA 7, HBD 1, PSA 88.96, QED 0.37
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 458.54, ALogP 4.67, HBA 7, HBD 1, PSA 83.89, QED 0.3
Compound (SMILES): CNc1cc(C(F)(F)F)c(C(N)=O)cn1
InChIKey: BIZOMRMAPQPQQH-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.17, ALogP 1.24, HBA 3, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): O=C(NCc1cn(CCNc2nonc2/C(=N/O)NCc2cccc(Br)c2)nn1)c1ccccn1
InChIKey: KIIAYIPXLMATRX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 406.51, ALogP 3.91, HBA 5, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CN1CCN(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)N4CCN(C)CC4)cc(OC(=O)N4CCN(C)CC4)c3)cc2)CC1
InChIKey: KZGBXUOVADLFIU-SNAWJCMRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins in presence of iso-OMPA inhibitor by Ellman's method
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 606.72, ALogP 3.1, HBA 9, HBD 0, PSA 98.34, QED 0.48
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 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.38, ALogP 3.6, HBA 5, HBD 1, PSA 72.83, QED 0.79
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)cc2)CC1
InChIKey: YLNUHAWLVSHEEL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 543.64, ALogP 3.84, HBA 6, HBD 2, PSA 120.43, QED 0.34
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 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 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 501.9, ALogP 1.93, HBA 6, HBD 3, PSA 147.62, QED 0.41