lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ncccc2o1)Nc1ccc(Br)cc1F
InChIKey: HOSROMUPKDEIGG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 382.21, ALogP 3.86, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): O=C(CCCNC(=O)c1ccccc1)NCCc1ccccc1
InChIKey: JHJSQNKHYQTEKN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 2.56, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ncc(-c2ccc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIKey: CLHYSZTZEQJHBK-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 459.51, ALogP 2.98, HBA 8, HBD 0, PSA 110.46, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)ccc2C(=O)O)c1=O
InChIKey: FYTNHPZZMNRUBG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1[C@H]1COC(=O)O1
InChIKey: BVIQGIFYZNYDMD-XHBNAHBISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.58, ALogP 3.87, HBA 7, HBD 1, PSA 111.6, QED 0.55
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(F)cc1
InChIKey: AXENRPOALXGSFW-HTAPYJJXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 331.44, ALogP 4.32, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: SEANKAPFNGEGOE-NTZARQNWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 30570 nM (pChEMBL 4.510000228881836)
Descriptors: MW 483.61, ALogP 3.15, HBA 5, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): O=c1c2cc(O)ccc2sn1CCc1ccccc1
InChIKey: XTSKMXPXHWKYDK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 271.34, ALogP 3.01, HBA 4, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(Oc3ccccc3)Oc3ccccc3)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LVFDHYNQWNDSNV-CZNDPXEESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 705.75, ALogP 6.95, HBA 9, HBD 3, PSA 156.64, QED 0.02
Compound (SMILES): NCc1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: XYLRQUQSEDKMOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.22, ALogP 0.4, HBA 5, HBD 1, PSA 117.4, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1-n1c(C)ccc1C
InChIKey: XWUUKZWECVYABW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 229.28, ALogP 2.88, HBA 3, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(NC(=O)C(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: GZLYXAPPZSWVTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.12, ALogP 5.12, HBA 7, HBD 1, PSA 71.34, QED 0.38
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC#N)CC4)cc3n2)cc1Cl
InChIKey: KSRJLQVXNZAPQP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.92, ALogP 3.71, HBA 7, HBD 0, PSA 66.03, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cc5ccccc5[nH]4)cc32)CC1
InChIKey: JXKXMKVKYHWVOF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 599.78, ALogP 4.88, HBA 5, HBD 3, PSA 113.22, QED 0.22
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cn1
InChIKey: NFHIMSQYKJQBFK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.67, ALogP 3.95, HBA 9, HBD 2, PSA 100.86, QED 0.51
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
InChIKey: OMAFPTQIFRHSPZ-HNNXBMFYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.52, ALogP 3.75, HBA 7, HBD 2, PSA 101.6, QED 0.6
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(C3CCC(C(C)C)CC3)C[C@H]2CO)c2ccccc21
InChIKey: XICQMQGCZAKKMA-KWJLTHHISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at YFP-fused human NOPR expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation measured immediately by luminescence assay
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 399.58, ALogP 3.89, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)c(C)c2)cs1
InChIKey: UAHMGIGRYUVVJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 266.75, ALogP 3.73, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2ccccn2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WOUCGANZSMRZAT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.47, ALogP 1.41, HBA 8, HBD 1, PSA 104.42, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: AXOCPUKLGUUSDS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 333.41, ALogP 2.64, HBA 5, HBD 1, PSA 71.53, QED 0.79
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccccc4)cc3)c12
InChIKey: HUYYJFSFFKRECD-IBGZPJMESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 501.56, ALogP 4.35, HBA 6, HBD 2, PSA 97.79, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: DURPQNRCVWCCLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.49, ALogP 5.13, HBA 4, HBD 3, PSA 85.94, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1Cl
InChIKey: STLJWSQEJDGIFJ-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.32, ALogP 5.02, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(c3cccc(Cl)c3)CC2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: DXNWQYBILWNLIK-RTFZILSDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 689.08, ALogP 3.77, HBA 6, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccc(Cl)cc4)cnc3cn2)cc1
InChIKey: VZCNWHWQKJTTDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4159 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.92, ALogP 4.01, HBA 5, HBD 1, PSA 62.53, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(CO)CC2C1
InChIKey: XRNJMGKDWQLIJX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 241.33, ALogP 1.87, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2c(c1)oc(=O)c1ncn(CC(C)C)c12
InChIKey: INJHPZJBYWDTPA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.4, ALogP 3.64, HBA 5, HBD 0, PSA 51.27, QED 0.67
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C(C)C)c3c2)n1
InChIKey: YGSHZLVLCPALGG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 479.58, ALogP 5.37, HBA 6, HBD 2, PSA 84.97, QED 0.33
Compound (SMILES): C=CC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: OFFUWENIBBVTAY-HSZRJFAPSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.56, ALogP 4.01, HBA 5, HBD 3, PSA 87.38, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(C2CCCCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: KGHHDBQLZFNYBO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.58, ALogP 4.76, HBA 6, HBD 1, PSA 97.83, QED 0.51
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S1
InChIKey: JUDQUEPWMOKMGQ-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.76, ALogP 3.74, HBA 4, HBD 2, PSA 66.09, QED 0.83
Compound (SMILES): CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: XHNGKMCCAHBGKQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.88, ALogP 5.84, HBA 7, HBD 0, PSA 79.13, QED 0.3
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C4CCN(C(C)C)CC4)cc23)c1
InChIKey: YJRHEKNYTPWINT-HXUWFJFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.61, ALogP 6.32, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CCN)CC4)nc3n2)cc1Cl.Cl.Cl
InChIKey: NNGZFBPQHCJHSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 415.93, ALogP 3.63, HBA 7, HBD 1, PSA 77.91, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: OQNHMYXOFIWVKU-XBUOZUFRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3660.41
Compound (SMILES): CCCCC(CC)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O
InChIKey: RJJWXGACDFUDMH-DXJFIHPOSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.47, ALogP -0.73, HBA 7, HBD 6, PSA 165.42, QED 0.26
Compound (SMILES): CC1c2onc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1
InChIKey: KGFXBWZIVFHWJW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonistic activity against NK3R (unknown origin) expressed in CHO cells assessed as inhibition of NKB-induced intracellular calcium flux by Calcium 4 assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.41, ALogP 4.79, HBA 4, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1
InChIKey: CEYSWICROJSAGN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 3.97, HBA 10, HBD 2, PSA 127.58, QED 0.22
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4ccc(C(C)(C)C)cc4C)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: NLWODBSBHSHNEK-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.81, ALogP 5.96, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): Cc1cc2nncn2c2sc(C(=O)NC3CC3)c(N)c12
InChIKey: DSKMQXBKCUZMOZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 287.35, ALogP 1.73, HBA 6, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CN2CCC2)ccc1F
InChIKey: JYEYDNUQQSHVRP-ZDUSSCGKSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.01, ALogP 5.25, HBA 6, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: AESNQDKYBMHMQI-HDFQZRMESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 613.67, ALogP 2.42, HBA 8, HBD 6, PSA 215.33, QED 0.04
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: WEMPOZWVESAOCV-LMWHNAIISA-N
Target: Tyrosine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AGJ9
Assay: Inhibition of purified Escherichia coli BL21 (DE3) tyrRS incubated for 10 mins in presence of 14C-labeled tyrosine by radiolabel transfer assay
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.46, ALogP -3.19, HBA 12, HBD 6, PSA 223.27, QED 0.22
Compound (SMILES): CC12CCN(CC1)Cc1c([nH]c3ccccc13)C2=O.O=S(=O)(O)O
InChIKey: PHMKRJVUZIFDAQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from MOR (unknown origin)
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 254.33, ALogP 2.97, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIKey: JDFWETJUGPKDKZ-SJCJKPOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 422.34, ALogP 2.62, HBA 7, HBD 2, PSA 126.28, QED 0.73
Compound (SMILES): CC(C)[C@@H](O)[C@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGYLSTAJCRPAFC-XHKGYQPESA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of catalytic activity of LRS (unknown origin) by aminoleucylation assay
Measurement: IC50 = 70.04 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.47, ALogP -3.22, HBA 14, HBD 6, PSA 232.24, QED 0.22
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCCO)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: SBIRJEJZRNWQGM-WSVATBPTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 501.36, ALogP 3.65, HBA 9, HBD 3, PSA 117.46, QED 0.42
Compound (SMILES): O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC(F)C1
InChIKey: UTHXOPCOQREWLE-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 358.39, ALogP 2.68, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CS(=N)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: ZKFVXDKANDDGPG-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.95, ALogP 3.94, HBA 5, HBD 1, PSA 79.05, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccncc3)ccc2=O)cc1
InChIKey: KVHNZCAUPUTYLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 328.35, ALogP 0.94, HBA 6, HBD 1, PSA 107.94, QED 0.77
Compound (SMILES): C=CC(=O)NC1CCCN(c2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: FDPCPMJXQZVTTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.5, ALogP 3.79, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)cc1
InChIKey: MPESFXLASPUIMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.39, ALogP 4.29, HBA 3, HBD 3, PSA 83.12, QED 0.66
Compound (SMILES): C=CCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIKey: FMYDZGUHSUXWMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.52, ALogP 5.33, HBA 7, HBD 3, PSA 123.89, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): O=C(/C=C/C=C/c1ccncc1)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: IPZUQBCVOSTESR-ZPUQHVIOSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein aggregation (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 days by thioflavin T fluorescence assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 388.85, ALogP 5.44, HBA 3, HBD 1, PSA 59.06, QED 0.35
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)CN3CCCC3)CC2)n1
InChIKey: LDRGOINSVBFBDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.44, ALogP 2.39, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: NUUFFQHDUAQTIN-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.45, ALogP 4.68, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): CC(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: YFOMBMYHORFLHB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 374.45, ALogP 3.82, HBA 7, HBD 1, PSA 91.74, QED 0.57
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-BGRXURAKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(F)cc4)CC3)n[nH]c2N1
InChIKey: KVLXBABIFCZORD-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.36, ALogP 3.02, HBA 4, HBD 3, PSA 81.25, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2cccc(Br)c2)nn1)C(=O)NO
InChIKey: BRKIRIAFBVAJLV-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.29, ALogP 1.75, HBA 6, HBD 4, PSA 121.17, QED 0.4
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C2)ccc1CN
InChIKey: UOZIVEGXVLHOBN-USZFVNFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 514.63, ALogP 3.09, HBA 7, HBD 1, PSA 106.58, QED 0.52
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIKey: PDEGDTTUBZXACY-BUJSFMDZSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.19, ALogP -2.51, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3c(Cl)cccc3Cl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: FAQGGVCDSPWJHY-YRNAVUCMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 669.78, ALogP 9.53, HBA 4, HBD 3, PSA 100.56, QED 0.1
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: JOMINQOITBFAJP-KJXJBFEWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1685.76
Compound (SMILES): CC[C@]12C=C(C(=O)OC)n3c(c(CCNC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]1N(C#N)CCC2
InChIKey: IUXSPRUXYTWDEG-UHSQPCAPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human Gq-coupled NPSR1b expressed in human U2OS cells assessed as inhibition in neuropeptide S-induced beta-arrestin 2 recruitment incubated for 30 mins followed by neuropeptide S addition and measured after 90 or 180 mins by pathhunter beta-arrestin assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 561.48, ALogP 5.42, HBA 6, HBD 1, PSA 87.36, QED 0.32
Compound (SMILES): CCNC(=O)/C(C#N)=C(\N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: PWTSBMOVSDZTGF-YFHOEESVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.25, ALogP 0.34, HBA 7, HBD 4, PSA 162.51, QED 0.2
Compound (SMILES): CC(C)c1ccc(-c2cc(CN3CC[Si](C)(C)CC3)nn2-c2ccc(F)cc2)cc1
InChIKey: WJRRLFSXZLAKDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.64
Compound (SMILES): O=C(O)c1ccc(C2CC(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1
InChIKey: QVDYQHXNAQHIKH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin)
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 559.47, ALogP 5.72, HBA 6, HBD 2, PSA 103.32, QED 0.36
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCN(c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1
InChIKey: QGHYQEJWGWPJNC-JXWZZRIFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 549.03, ALogP 4.98, HBA 6, HBD 3, PSA 119.66, QED 0.4
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: RIQKTOBOZOKROC-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.49, ALogP 3.62, HBA 5, HBD 3, PSA 111.63, QED 0.14
Compound (SMILES): Cc1cccc(-c2cnc(N3C[C@@H](C)N[C@@H](C)C3)nc2N)c1C
InChIKey: LTKSITXCLGFEBK-BETUJISGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY1222 for 30 to 60 mins followed by addition of DiFMUP measured after 30 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.43, ALogP 2.53, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): COc1ccc2[nH]cc(-c3cncn3C)c2c1F
InChIKey: SZPZXWFDODZFDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.26, ALogP 2.72, HBA 3, HBD 1, PSA 42.84, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: IAQPARVZNHGRHH-VGSYHKMQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1646.93
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cnc(C6CC6)nc5)C4)sc3n2n1
InChIKey: BWUJAXBHZRKFME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.53, ALogP 2.43, HBA 9, HBD 2, PSA 114.33, QED 0.51
Compound (SMILES): CC(C)N(C)c1nc(-c2ccncc2)nc2cnccc12
InChIKey: WIUJMTVJKOGUKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.35, ALogP 2.93, HBA 5, HBD 0, PSA 54.8, QED 0.74
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC#N)cc21
InChIKey: YUFLKGSWRJDTMM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 410.48, ALogP 3.59, HBA 5, HBD 2, PSA 90.94, QED 0.48
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c3ccc(OC)cc23)[nH]1
InChIKey: FVEMRTJJWDWVSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 5.09, HBA 6, HBD 2, PSA 106.08, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: JQIKBDFMDKCJHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.51, ALogP 4.52, HBA 4, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)N[C@@H](CCCC[C@H](N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIKey: UHUXZEGGGDROLK-YKAXZHJGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2299.79
Compound (SMILES): CCCSc1nc2nc(C)cc(NN)n2n1
InChIKey: NPCOUMUNPRNZIA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 25810 nM (pChEMBL 4.590000152587891)
Descriptors: MW 238.32, ALogP 1.22, HBA 7, HBD 2, PSA 81.13, QED 0.47
Compound (SMILES): COc1cccc(C(c2cc3cc(Br)ccc3nc2OC)C(O)(CCN(C)C)c2ccc(C)nc2)c1F
InChIKey: GVOWBMRHZLTDPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.49, ALogP 5.83, HBA 6, HBD 1, PSA 67.71, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXEYAAMYAQFZGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.6, ALogP 4.48, HBA 9, HBD 3, PSA 111.72, QED 0.22
Compound (SMILES): Cc1noc(C)c1Cn1c(=O)nc(-c2ccc(Cl)c(Cl)c2)c2c3c(sc21)CC(C(C)(C)C)CC3
InChIKey: CDNMXSXSPACGOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 516.49, ALogP 7.24, HBA 6, HBD 0, PSA 60.92, QED 0.29
Compound (SMILES): COc1ccc(-c2c(Cn3ncnn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: MBIMXIRREISZLG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 4.07, HBA 8, HBD 1, PSA 102.99, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): O=C(CNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: ZUFWYNDCNPXQNR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 341.8, ALogP 3.32, HBA 4, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCOCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NRVPCUSGQKTWPZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 397.44, ALogP 0.06, HBA 8, HBD 1, PSA 100.76, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC[C@@H]3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CNOZCXOJXCPHAA-QGZVFWFLSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.46, ALogP 2.15, HBA 7, HBD 1, PSA 91.53, QED 0.64