lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VARVHYOTVXHELT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1093.29
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3Cl)C2=O)cc(OC)c1OC
InChIKey: OGVQBZRPEMKUBQ-PDGQHHTCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 493.01, ALogP 4.6, HBA 7, HBD 1, PSA 77.1, QED 0.43
Compound (SMILES): CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1
InChIKey: NUGOWOVMYCONBC-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.52, ALogP 5.84, HBA 3, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1ccc(-c2ccc(C(F)(F)F)cc2Cl)o1
InChIKey: NXFKCFLBCBOEIZ-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 562.95, ALogP 7, HBA 7, HBD 1, PSA 92.87, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)c1cnc(NS(=O)(=O)Cc2ccccc2)nc1O
InChIKey: RAQFJQAUSXIUGC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 366.36, ALogP -0.06, HBA 7, HBD 4, PSA 158.58, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc(C(=O)O)cc2)ccc1O
InChIKey: MGSQMTWUEXIOHV-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 expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using 15-mer ssRNA oligonucleotide [AUUGUGG(m6A)-CUGCAGC as substrate by SPE-MS-based assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 331.28, ALogP 1.04, HBA 6, HBD 5, PSA 148.85, QED 0.53
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)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MADYCBSVAORYFH-IEKNRHRDSA-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 2165.54
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1C#N
InChIKey: SFOOZUUVSMCZJX-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 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 387.32, ALogP 3.52, HBA 5, HBD 1, PSA 87.88, QED 0.74
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: PFKHBHUPNMRIFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 452.56, ALogP 3.88, HBA 6, HBD 1, PSA 92.26, QED 0.51
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Cl)cc2cn[nH]c12
InChIKey: PXIASOIWJYIDEM-TVQRCGJNSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 84190 nM (pChEMBL 4.079999923706055)
Descriptors: MW 279.77, ALogP 3.18, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: UDWUBXLPCAHAQN-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): O=C(Nc1ccc2cccnc2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: GZKKOYPFYDNBFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 1802 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.52, ALogP 3.21, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccncc3)ccc2F)c1
InChIKey: BHLLHZZJYJWRRD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1ccccc1-c1cccs1
InChIKey: MNUVWQGHAJDZHT-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 476.58, ALogP 5.8, HBA 7, HBD 1, PSA 79.73, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
InChIKey: XJVCXRXJBGXSSE-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to His-tagged full-length recombinant human DDX3X expressed in Escherichia coli assessed as inhibition constant in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.38, ALogP 3.16, HBA 6, HBD 2, PSA 101.41, QED 0.73
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C(F)(F)F
InChIKey: UFSUBLMYPKPVPR-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 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.38, ALogP 3.11, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cccc2c1-c1ccccc1C2=O
InChIKey: WQYXZHZSFYVUSA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 820000 nM (pChEMBL 3.0899999141693115)
Descriptors: MW 251.28, ALogP 2.6, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(F)cc2)CCC1
InChIKey: ZLSIJSSCBSRUNF-GOSISDBHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 407.45, ALogP 3.15, HBA 4, HBD 2, PSA 90.98, QED 0.7
Compound (SMILES): Cn1cc(Cc2cccc(Cl)c2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: BRXIUSBDLRXLRM-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 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 334.21, ALogP 3.36, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cccc(-c2ccco2)c1
InChIKey: RQVVFGRDMHDHNI-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1700000 nM (pChEMBL 2.7699999809265137)
Descriptors: MW 188.18, ALogP 2.64, HBA 2, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): Cc1cc(Oc2nc(-c3ccc(N)nc3)nc(N3CCOCC3)n2)ccc1C(=O)N(C)C
InChIKey: XUGOLKWIVPFMMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) using GFP-4E-BP1 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 435.49, ALogP 2.15, HBA 9, HBD 1, PSA 119.59, QED 0.64
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: LDAPMTIPYPBRGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.5, ALogP 2.73, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(OC(F)(F)F)cc1C#N
InChIKey: GURFQTGIRGVTAG-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 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.31, ALogP 4.42, HBA 6, HBD 1, PSA 97.11, QED 0.57
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: GWHVQKPDRWTKRG-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 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 313.32, ALogP 3.54, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3OC)C2=O)cc1
InChIKey: VLHBBNFQMDQOSA-AQTBWJFISA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 428.54, ALogP 3.93, HBA 6, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): CC1(C)CCCc2sc(N)c(C#N)c21
InChIKey: RANGIXHAOGTFIH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12V mutant (unknown origin) assessed as dissociation constant by HSQC NMR spectroscopy analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 206.31, ALogP 2.82, HBA 3, HBD 1, PSA 49.81, QED 0.71
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1COCCN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1
InChIKey: QGGHNJHXFQDHHJ-QGZVFWFLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (1 to 2414 residues) (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.88, ALogP 3.14, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): COc1ccc(-c2ccnc(Nc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)c2)cn1
InChIKey: GJRYEJIIPXFMIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.56, ALogP 6.97, HBA 7, HBD 2, PSA 93.96, QED 0.22
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1CCCC2
InChIKey: UGUIUUQWFRIUMQ-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.5, ALogP 2.71, HBA 5, HBD 2, PSA 93.09, QED 0.83
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc(CO)o1
InChIKey: BNHFVXUESHMBPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2A catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.28, ALogP 1.06, HBA 6, HBD 3, PSA 128.26, QED 0.66
Compound (SMILES): Nc1nc(Cl)cc(-c2nn3ccccc3c2Cc2ccccc2)n1
InChIKey: MZDHQGVQLLQXHP-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 335.8, ALogP 3.62, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CCOc1ccc2c(c1)C(c1cc[nH]n1)=CN(C)C(=O)C2C
InChIKey: JBGZRMSDKXOUGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1
InChIKey: JYPKCBCKWWHGLN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.56, ALogP 2.96, HBA 9, HBD 3, PSA 112.3, QED 0.5
Compound (SMILES): N#Cc1c(NC(=O)/C=C/c2ccc(O)cc2)sc2c1CCC2
InChIKey: QYFWBHBNMPAEQZ-RMKNXTFCSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGF-beta-R1 using TMB substrate incubated for 2.5 hrs by microplate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 310.38, ALogP 3.47, HBA 4, HBD 2, PSA 73.12, QED 0.85
Compound (SMILES): CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@H]2CC[C@H](O)CC2)C/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: IFWSWIJXIMMFIW-FTDVAUEYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 798.07, ALogP 6.73, HBA 10, HBD 3, PSA 159.9, QED 0.16
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)[C@@H](C)C1
InChIKey: LILAFWUPCNXBOP-INIZCTEOSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.01, ALogP 2.27, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIKey: KXQWATBDGYYSLT-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: 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 515.93, ALogP 2.02, HBA 7, HBD 2, PSA 136.62, QED 0.42
Compound (SMILES): CCCCCCNC(=O)OCn1nc(-c2ccccc2OC)ccc1=O
InChIKey: OAVKFSLPJQJXDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 359.43, ALogP 3.18, HBA 6, HBD 1, PSA 82.45, QED 0.7
Compound (SMILES): O=C(Nc1cnc2[nH]ncc2c1)[C@H]1CCCN1C(=O)C1(c2cccc(Cl)c2)CCCC1
InChIKey: RAXQFMWVZJPWSR-LJQANCHMSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.93, ALogP 4.05, HBA 4, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])[C@@]([2H])(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-FJKVMUFJSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
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-QXGYUHGKSA-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 = 562 nM (pChEMBL 6.25)
Descriptors: MW 1529.65
Compound (SMILES): NC(CC(=O)O)Cc1c[nH]c2ccc(N(CCCl)CCCl)cc12
InChIKey: OLDZTFYFNIEBBP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.27, ALogP 2.8, HBA 3, HBD 3, PSA 82.35, QED 0.6
Compound (SMILES): CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIKey: NDRARVKETDZHBS-CQSZACIVSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.52, ALogP 1.35, HBA 7, HBD 3, PSA 114.35, QED 0.67
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-QMNMSOBWSA-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): CCCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: WGGKFKUZEKRJPV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 381.48, ALogP 5.49, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): Cc1ccc2c(c1CCC(N)=O)C(=O)C(=O)C(C(C)C)=C2
InChIKey: RNSLUBWGUSUBTG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate incubated for 10 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.34, ALogP 2.22, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): O=C(CS(=O)(=O)O)Nc1nccs1
InChIKey: WKCWBFFSPPZPLP-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 222.25, ALogP -0.03, HBA 5, HBD 2, PSA 96.36, QED 0.7
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccc3)c2)c1
InChIKey: DCGYPXFSNPCKGX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.58, ALogP 6.03, HBA 5, HBD 3, PSA 93.17, QED 0.24
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)CC[C@@H]1C(=O)Nc1ccc2scnc2c1
InChIKey: ORBLUDHNLZWIGU-KSSFIOAISA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.58, ALogP 3.52, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CO)c(O)c1C2=O
InChIKey: UTMAXIKQMRKLOV-UACIBIBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged recombinant human PTP1B expressed in Escherichia coli
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 462.41, ALogP -1.15, HBA 11, HBD 6, PSA 183.21, QED 0.27
Compound (SMILES): CNc1ncc(C(N)=O)c(C)n1
InChIKey: YHHMPUVFNNFOQW-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 166.18, ALogP -0.07, HBA 4, HBD 2, PSA 80.9, QED 0.64
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnccn1
InChIKey: WXDSQPPGCOANAC-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 358.42, ALogP 1.96, HBA 5, HBD 2, PSA 101.05, QED 0.87
Compound (SMILES): C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(=O)c2ccccc2)c1
InChIKey: MTQACUMKCYNEBR-OORIHMLWSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans ATCC SC5314 assessed as reduction in substrate consumption using lanosterol as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.46, ALogP 5.57, HBA 5, HBD 1, PSA 75.43, QED 0.28
Compound (SMILES): NC1CC1c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIKey: CRCCUAFDUKKGDY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.4, ALogP 3.46, HBA 2, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: IKKZJZVPINEDJP-PZYGRECOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(C)(NC(=O)c1nn(CCCCCF)c2ccccc12)c1ccccc1
InChIKey: XSHGVIPHMOTDCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT20 cells by FLIPR assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 367.47, ALogP 4.84, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1C[C@H](OC(=O)NCc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: WVWJOFWYEMCIGG-YKSBVNFPSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 650.63, ALogP 2.72, HBA 13, HBD 5, PSA 227.4, QED 0.13
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC[C@H](O)CO)cc3)cc2)nc2c1CCC2
InChIKey: SDZHKBCGYASIGC-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate preincubated for 30 mins followed by substrate addition by fluorescence microplate reader assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 487.6, ALogP 1.85, HBA 7, HBD 4, PSA 132.38, QED 0.27
Compound (SMILES): COc1cc(C(=O)OCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ISKFBHCVCONJQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 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 751.83, ALogP 6.19, HBA 14, HBD 0, PSA 150.66, QED 0.05
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1O
InChIKey: KFUQBJXTPOYKIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.51, ALogP 3.73, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccc4ccccc4c3)n2)CC1
InChIKey: AFNNYMZEMGROFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.55, ALogP 3.39, HBA 7, HBD 1, PSA 71.17, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3ncccc3c2)[nH]1
InChIKey: YOHLCDCODSEIAJ-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 502.66, ALogP 4.84, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc(NCCc2ccc(C(=O)NO)cc2)c2c(Cl)cccc2n1
InChIKey: ZPHOGPPDXPVCMQ-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 571.05, ALogP 3.61, HBA 11, HBD 5, PSA 191.99, QED 0.16
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: CBDQDYXZWIQXDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 718.21, ALogP 3.26, HBA 12, HBD 2, PSA 171.33, QED 0.09
Compound (SMILES): Cc1cn(-c2ccc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc2C(F)(F)F)cn1
InChIKey: FKADLGPKPHHCOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.54, ALogP 6.96, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1=O
InChIKey: KWTMFTQOSIRXHO-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.5, ALogP 1.46, HBA 6, HBD 2, PSA 113.4, QED 0.77
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC/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: LECDVOKMLCQMEP-LAVKINTNSA-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 1543.68
Compound (SMILES): CNC(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3cccc(Cl)c3)CCCC2)c1
InChIKey: ZZIXAAWQCOATRS-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.97, ALogP 4.14, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1Cl
InChIKey: COFFSKODPZSCMF-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 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.83, ALogP 2.74, HBA 7, HBD 2, PSA 98.14, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]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](CCCCNC(C)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VPMXETQQNSPNEU-XTOFEHJJSA-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 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 2192.61
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)Cl)[nH]c1=O
InChIKey: YYFWITPUECGLNO-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.8, ALogP 3.79, HBA 6, HBD 1, PSA 97.11, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DWGPHVUHYCXHPV-TYSPGDONSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3555.96
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)N3CCCC[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: RUAQMOIKGNZRSY-INDKGIEWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 2163.61
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: KSRVXNRUJUMRGU-DJRMSAAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1556.03
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2cn[nH]c12
InChIKey: XREKIXFPJSQSGK-TVQRCGJNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 66040 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.22, ALogP 3.29, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOC(C)(C)C1
InChIKey: UTHMBBRRISIROG-WGKWZLCJSA-N
Target: 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 1099.45
Compound (SMILES): O=C(O)[C@@H](CCB(O)O)NCc1c[nH]cn1
InChIKey: JBISBMUZBNLAPG-SSDOTTSWSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1 expressed in Pichia pastoris assessed as inhibition of GSH hydrolysis measured by L-glutamate release assay
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 227.03
Compound (SMILES): NC(=O)c1cc2c(N)ncnc2cc1-c1ccc2[nH]ccc2c1
InChIKey: ZNXAYEGOHFOKMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2A catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.32, ALogP 2.46, HBA 4, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)nc1O
InChIKey: JRKHVZOOIDKIIK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 428.43, ALogP 1.46, HBA 7, HBD 4, PSA 158.58, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C)C(=O)N(C)C=C2
InChIKey: DIOZLEANHAFFJH-VIFPVBQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 247.29, ALogP 2.25, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CO)cc12
InChIKey: DVFKAYIISKAWHC-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 487.92, ALogP 1.73, HBA 6, HBD 3, PSA 130.55, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1cccc2ccccc12
InChIKey: PQGSPTNRSMTONG-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.51, ALogP 5.22, HBA 6, HBD 1, PSA 79.73, QED 0.44
Compound (SMILES): Nc1ccccc1-c1nnc(NC(=O)c2ccccc2S(=O)(=O)O)s1
InChIKey: ZYONCKFAYHTGSP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to His-tagged full-length recombinant human DDX3X expressed in Escherichia coli assessed as inhibition constant in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.42, ALogP 2.29, HBA 7, HBD 3, PSA 135.27, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: UHMDEXRAFGLXEO-WDYNHAJCSA-N
Target: Histone deacetylase 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 6.54, HBA 6, HBD 2, PSA 100.21, QED 0.21
Compound (SMILES): CN1C(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H]1C(N)=O
InChIKey: GNZFUMSGRXIIHE-IAGYGMIVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human recombinant integrin alphavbeta6 incubated for 1 hr by ELISA assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 609.69, ALogP -3.02, HBA 8, HBD 9, PSA 279, QED 0.08
Compound (SMILES): Brc1cc(NCc2ccccn2)c2cn[nH]c2c1
InChIKey: GAVMNSSKTMQGGP-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 = 51550 nM (pChEMBL 4.289999961853027)
Descriptors: MW 303.16, ALogP 3.33, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): C=COC(=O)[C@@H]1CCCN1C(=O)CN
InChIKey: DQPITMZDGVENTL-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 198.22, ALogP -0.38, HBA 4, HBD 1, PSA 72.63, QED 0.5
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)/C(=N\OCc2cn(-c3cnc(N4CCN(c5ncc(C(=O)NCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)nc3)nn2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: IWKRNANVYFPJQY-SKKXZCMUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated P70S6K incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1746.09
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnn(-c2ccc(F)cc2)c1
InChIKey: NEPGOCUKNORYKY-WZUFQYTHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 305.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): NC(=O)c1cnc2c(c1)OCCN2
InChIKey: YLLLBRQRLOFIGG-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.18, ALogP -0.02, HBA 4, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(NCc3ccccc3)nc(NNc3ccc(F)cc3)n2)c1O
InChIKey: PSURNGWKMOCPFM-VULFUBBASA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.47, ALogP 4.12, HBA 11, HBD 5, PSA 162.52, QED 0.12
Compound (SMILES): C#CCNCCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: BISVZHUATIHCQV-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.38, ALogP 2.24, HBA 6, HBD 1, PSA 92.55, QED 0.27