lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C2O[C@]34OC(c5ccccc5)CC(O)=C3C(=O)C(C)(C)C(=O)[C@]4(C)CC2=C(O)C(C(=O)/C=C/c2ccccc2)C1=O
InChIKey: RYTAIIZEDDXHQQ-OOCDPKCWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli assessed as inhibition constant using p-nitrophenyl phosphate as substrate preincubated for 2 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 580.63, ALogP 5.83, HBA 8, HBD 2, PSA 127.2, QED 0.34
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: BCPFHFTYCQVWBK-XNYCMSQESA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 409.29, ALogP 4.58, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccccc1Cl
InChIKey: QHNFTNDVJJQKJV-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 305.7, ALogP 2.3, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
InChIKey: VVCPCWCEHZHNSY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.33, ALogP 2.72, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOCCOCCOCCOCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: PJZGMYRXGVNHBS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 965.08, ALogP 3.34, HBA 18, HBD 4, PSA 238.93, QED 0.04
Compound (SMILES): Cl.c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1
InChIKey: OIBVXKYKWOUGAO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NC1CC1
InChIKey: UCWGVPZTIAHHOJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.33, ALogP 2.17, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: UKSPEXTYVPJHIA-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.44, ALogP 2.35, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: NCTRUIJTGGKBFL-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.57, ALogP 6.94, HBA 5, HBD 3, PSA 95.86, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC1CCC1)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BTCPZJFJDAEAQF-NYQAKZAPSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by plate reader assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.55, ALogP 2.35, HBA 6, HBD 4, PSA 142.03, QED 0.36
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccccc3)c(OCC(F)F)nn2)c(=O)[nH]1
InChIKey: BZSZBCXNLJHXBT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 360.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.36, ALogP 1.82, HBA 6, HBD 3, PSA 112.76, QED 0.54
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: IJZJLOLGLLYAAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 448.53, ALogP 2.53, HBA 8, HBD 4, PSA 127.84, QED 0.45
Compound (SMILES): N[C@H](CCC(=O)O)P(=O)(O)CCc1ccccc1.O
InChIKey: WIVNKGXDEZTAER-MERQFXBCSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 271.25, ALogP 1.65, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): C=CS(=O)(=O)Nc1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12
InChIKey: XYTHIAYLDLVGNU-NSHDSACASA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Reversible inhibition of recombinant Mycobacterium tuberculosis DprE1 extracted from Escherichia coli BL21(DE3) using FPR/GGPR as substrate incubated for 60 mins by resazurin dye based fluorescence plate reader analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 491.51, ALogP 3.29, HBA 8, HBD 1, PSA 97.83, QED 0.7
Compound (SMILES): Cc1cc(Oc2ccnn2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: MZOXJYIIHJODIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 329.39, ALogP 2.93, HBA 7, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC3CC3)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: ZDQIIOZNQXSVTL-SANMLTNESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 507.66, ALogP 6.25, HBA 5, HBD 1, PSA 70.87, QED 0.33
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cc(-n2c(Cl)nc3cnc(Cl)cc3c2=O)ccc1Cl
InChIKey: ZCMRPEDRCRAUNX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 506.76, ALogP 4.41, HBA 7, HBD 1, PSA 117.74, QED 0.32
Compound (SMILES): Clc1ccc2c(c1)CC1(CCOCC1)Cc1nnc(N3CCN(c4cccc5c4OCC5)CC3)n1-2
InChIKey: SXCLSMNUVAECMM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 492.02, ALogP 4.08, HBA 7, HBD 0, PSA 55.65, QED 0.54
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1cccs1
InChIKey: CMFJDTWSIDCMAJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.38, ALogP 1.24, HBA 7, HBD 3, PSA 112.76, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](Cc1cscn1)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: AEEBDBAMSPPNBG-YMVZWFNVSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by plate reader assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 503.57, ALogP 1.86, HBA 8, HBD 4, PSA 154.92, QED 0.34
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: CNAORADEVWEQSL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 337.42, ALogP 2.66, HBA 5, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c(F)c1
InChIKey: USOADENFTZZVTP-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.53, ALogP 4.9, HBA 5, HBD 1, PSA 70.87, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: VBSFJEXNLVCUPB-KRXBUXKQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 322.15, ALogP 4.8, HBA 3, HBD 0, PSA 60.21, QED 0.35
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIKey: DLKKGVBNXQZQSO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 549.75, ALogP 5.56, HBA 6, HBD 1, PSA 93.95, QED 0.27
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)cc2F)[C@H]1NC(C)=O
InChIKey: GKRQVWWPUMDARD-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 542.41
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: VDJWYJYGAOEOBA-ACCUITESSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.41, ALogP 4.54, HBA 5, HBD 1, PSA 68.01, QED 0.42
Compound (SMILES): O=C(NCc1cccs1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2cn1
InChIKey: PQGMEJVVULWWBJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.5, ALogP 6.25, HBA 4, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: CDHHQHPMWXDLLD-PIVKCEEPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 4.03, HBA 7, HBD 3, PSA 136.82, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC(C)C)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: GDHGSMGYOPNFDK-YMVZWFNVSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by plate reader assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.54, ALogP 2.2, HBA 6, HBD 4, PSA 142.03, QED 0.37
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: WEENRISNFXCSQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.578 nM (pChEMBL 8.59000015258789)
Descriptors: MW 916.05, ALogP 4.34, HBA 15, HBD 5, PSA 231.11, QED 0.05
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-GWHBCOKCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c(C)c1
InChIKey: ZWEQQVSUDARXRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.42, ALogP 4.43, HBA 5, HBD 3, PSA 89.27, QED 0.59
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccccc1-c1ccccc1
InChIKey: KHORDVOKBRPPHA-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.35, ALogP 3.32, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CNCCN)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: LLNTYAFJHJIYSQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1875.5 nM (pChEMBL 5.730000019073486)
Descriptors: MW 395.51, ALogP 4.14, HBA 5, HBD 2, PSA 79.66, QED 0.48
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1F
InChIKey: GQKMWQUZMCHUIN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 357.35, ALogP 1.32, HBA 6, HBD 3, PSA 112.76, QED 0.61
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(N2CCCCC2)cc1
InChIKey: ASKXYSHEHZJZOT-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.36, ALogP 2.54, HBA 3, HBD 1, PSA 44.7, QED 0.9
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(C4CC4)cn23)n1
InChIKey: SRCLLEDPPXOXGH-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.4, ALogP 3, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)[C@H]2C=C[C@@H]1C2
InChIKey: DSUYTLLAAMMWCN-MRLZPSRLSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): CC(C1CCCN1c1ncc(Cn2cc(C(=O)N[C@H]3C[C@@H](c4cc(Cl)ccc4C#N)C3)cn2)cn1)N1CC[C@@H](O)C1
InChIKey: ZKXXRDUQFRIBRI-WRHRBPEHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKal using Acetyl-K- P-R-AFC as fluorogenic substrate by fluorescence based spectrofluorometric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 575.12, ALogP 3.35, HBA 9, HBD 2, PSA 123.2, QED 0.42
Compound (SMILES): CCCCCCCCCCCCNNC(=O)c1cccs1
InChIKey: TUYROHWXPUWCDY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.51, ALogP 4.9, HBA 3, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): CN(Cc1cc2c(Cl)cn(-c3cccc([C@H](c4nncn4C)C4CCCCC4)c3)c(=O)c2[nH]1)C1CCC1
InChIKey: CAWQAVHDYYRGCQ-AREMUKBSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 519.09, ALogP 5.8, HBA 6, HBD 1, PSA 71.74, QED 0.34
Compound (SMILES): C=C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: CUJQSOITIDOYKR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.17, ALogP 3.76, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC3CC3)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: XWNOOBHRRRDPHL-VWLOTQADSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 493.63, ALogP 5.94, HBA 5, HBD 1, PSA 70.87, QED 0.36
Compound (SMILES): O=C(NC1CCC1)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1
InChIKey: GNXMKPXUAWQXEX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 155.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.45, ALogP 1.46, HBA 6, HBD 4, PSA 132.63, QED 0.47
Compound (SMILES): C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C
InChIKey: AHHXLJGAODIDAX-WQQPUSSASA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 540.69, ALogP 8.18, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccc(Cl)cn2)c(C(F)(F)F)c1
InChIKey: CLCGLCRRLGFWFV-QMMMGPOBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.73, ALogP 4.25, HBA 4, HBD 1, PSA 63.58, QED 0.86
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(COc2cccc(C(=O)O)c2)c1
InChIKey: AUKSQADXHFNMEE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(COc2ccc(C(=O)O)cc2)c1
InChIKey: AYPKQEZVNLJXSU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(-c2cccc3ccccc23)n1
InChIKey: KYLLMAKGGRLGPL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): O=c1c(N2CC3CC(C2)N3)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: ZOLFHICGNFBOAK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 450.51, ALogP 2.1, HBA 9, HBD 1, PSA 93.24, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: ZZTUMTVYDXTAIC-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 360.34, ALogP 4.04, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: HNCBDGOGCXGPQL-HPIZBCMHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 393.45, ALogP 5.09, HBA 5, HBD 1, PSA 68.01, QED 0.28
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 ITD/D835Y mutant (unknown origin) transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): N=C(N)NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: NPQFSPLHUFOSIZ-RITPCOANSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 246.08
Compound (SMILES): Cn1cncc1-c1ccc2c(n1)N(Cc1ccccc1)C(=O)CO2
InChIKey: QFOLEGABLOFZIJ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 320.35, ALogP 2.41, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)c(C)nn4cn3)n2)CC1
InChIKey: YCRSFRKUGKQQRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.48, ALogP 3.31, HBA 8, HBD 1, PSA 80.47, QED 0.73
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)CN2CCC[C@H]2C(N)=O)c1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: TWANASWOUJEPHK-ITTONZLOSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1504.78
Compound (SMILES): O=C(Nc1nccs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: SUGSIWBFIBIQDM-UYXSQOIJSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.31, ALogP 1.6, HBA 4, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): c1ccc(CN2CCN(c3cnc(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: BOWBGYZDJGNAMT-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 406.53, ALogP 5.13, HBA 4, HBD 0, PSA 32.26, QED 0.46
Compound (SMILES): Cc1cc(C)nc(Nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)cc3c2nc(C2CC2)n3C)c1
InChIKey: AYEXPIBAYUGOCW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of TLR9 in HEK-Blue hTLR9 cells preincubated with compound for 60 mins followed by ODN2006 addition and measured after 22 hrs by inducible SEAP reporter gene based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.69, ALogP 6.4, HBA 6, HBD 1, PSA 49.22, QED 0.34
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cc(Nc4ccc(N5CCOCC5)nn4)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1
InChIKey: IREZWFUGIOHLJO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of TLR9 in HEK-Blue hTLR9 cells preincubated with compound for 60 mins followed by ODN2006 addition and measured after 22 hrs by inducible SEAP reporter gene based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 666.85, ALogP 5.21, HBA 11, HBD 1, PSA 108.72, QED 0.24
Compound (SMILES): CN1Cc2nc(Nc3cc(C4CC4)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: SKYWOBDJUDVLDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 509.61, ALogP 4.2, HBA 8, HBD 2, PSA 111.19, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)Cc1ccc(F)cc1
InChIKey: OUCXFJLVSNXKFS-JHTSHKICSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human Gal-fused LXRalpha expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.64, ALogP 6.31, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)c1ccc(F)cc1
InChIKey: WTHLSDANROOOQQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 378.58, ALogP 6.54, HBA 2, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): CCCCCc1cc(O)c([C@@H]2C=C(CO)CC[C@H]2C(C)C)c(O)c1
InChIKey: HQWTZGLRGCSGTB-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.48, ALogP 4.9, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CC5(CCNC5)C4)n3)n2c1
InChIKey: BBKKFCZZAZLULJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.42, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.73
Compound (SMILES): Cc1cc(C)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(O)c1
InChIKey: RJDNGSODJVJECH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP-1 cells assessed as reduction in nigericin induced IL-1beta secretion preincubated for 1 hr followed by nigericin addition and measured after 3 hrs by HTRF method
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.53, ALogP 4.21, HBA 5, HBD 2, PSA 61.28, QED 0.85
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: YAOFZNSNGLHDAF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.52, ALogP 4.22, HBA 5, HBD 3, PSA 95.86, QED 0.24
Compound (SMILES): Cc1nc2c3c(c(N)n(-c4c(C)ccc(O)c4C)c3n1)C(=O)NCC2
InChIKey: VJFSYUOTZXFGDG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 337.38, ALogP 1.92, HBA 6, HBD 3, PSA 106.06, QED 0.63
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1
InChIKey: ZXXGHSZPUHHHJH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 20130 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.39, ALogP 4.82, HBA 3, HBD 1, PSA 71.44, QED 0.53
Compound (SMILES): NC(=O)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC(N3CCCCC3)CC2)C1
InChIKey: DSPYGOJFMJGFIR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.97, ALogP 2.58, HBA 6, HBD 1, PSA 80.28, QED 0.81
Compound (SMILES): O=C(Nc1nc(-c2c(F)cc(F)cc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: SMOZRMYMJMHWHS-DBPJKEEXSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.37, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: QTAJGESXXAFUIR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.52, ALogP 4.65, HBA 5, HBD 0, PSA 49.05, QED 0.49
Compound (SMILES): CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: KPKVXBUKMZIGPN-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.42, ALogP 2.35, HBA 6, HBD 3, PSA 74.48, QED 0.67
Compound (SMILES): C=CC(=O)NCc1cc(Oc2ccc(F)cc2)ccc1CNC(=O)c1cnc2ccc(F)cn12
InChIKey: ROQYCJOFMHNRJP-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.46, ALogP 4.14, HBA 5, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1Nc1ccccc1
InChIKey: DTZGQFLBMZLJQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.44, ALogP 5.32, HBA 5, HBD 2, PSA 66.84, QED 0.44
Compound (SMILES): OC1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(c3cccc4c3OCC4)CC2)C1
InChIKey: JIHGIRMLBHLCGE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.93, ALogP 2.64, HBA 7, HBD 1, PSA 66.65, QED 0.66
Compound (SMILES): O=C1c2ccccc2CCN1C1CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: OVUFMSQWGKGUDQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 506.01, ALogP 3.43, HBA 7, HBD 0, PSA 72.72, QED 0.53
Compound (SMILES): CC1(NC(=O)c2cc3cc(Oc4ncc(F)cc4OCC(F)(F)F)c(F)cn3n2)CCS(=O)(=O)CC1
InChIKey: OWLWOWQTXBDREB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate by LC/MS/MS analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 534.46, ALogP 3.44, HBA 8, HBD 1, PSA 111.89, QED 0.48
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N3CCOCC3)n2c1
InChIKey: UPXQDOSDVAHFNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 353.4, ALogP 2.85, HBA 4, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](Cc4ccccc4)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: SCOMZOBAHQZRAU-XNOVZOIQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.75, ALogP 5.64, HBA 7, HBD 3, PSA 136.82, QED 0.13
Compound (SMILES): O=C(/C=C/CF)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: PBTVNUMKIGTELA-OWOJBTEDSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.45, ALogP 4.01, HBA 6, HBD 2, PSA 97.62, QED 0.26
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccnc2)cc1)NC1CC1
InChIKey: DQJUPGQZUQQCKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.47, ALogP 3.96, HBA 6, HBD 3, PSA 121.89, QED 0.37
Compound (SMILES): C#CCN(C)Cc1cn(C(=O)c2cc(C(C)C)c(O)cc2O)c2ccccc12
InChIKey: QVNQFTCALUVCRR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 376.46, ALogP 3.93, HBA 5, HBD 2, PSA 65.7, QED 0.66
Compound (SMILES): COC(=O)[C@H](CNC(=O)[C@H]1C[C@@H](CCc2ccc3c(n2)NCCC3)C1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: VOAKFWNXGPFWNJ-FJIJXJHWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 542.7, ALogP 2.96, HBA 7, HBD 3, PSA 126.49, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)C2CC3CCN2C2CCCCC2)cc1
InChIKey: QOCQKFYNHGSZKT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity recombinant human TMEM97 assessed as inhibition constant
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.47, ALogP 6.94, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): NC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccc(F)cc1
InChIKey: APGAKPLZUBGVHF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 370.34, ALogP 0.41, HBA 6, HBD 4, PSA 146.62, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1
InChIKey: AVJLXHVXNYOEDW-ACCUITESSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 1, PSA 68.01, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cc(C(F)F)n(C)n3)cc(C)n2)n1
InChIKey: YKSRQGRGNDJFMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.36, ALogP 3.81, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccn2)cc1)NC1CC1
InChIKey: SZHOIBAFNANAJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.47, ALogP 3.96, HBA 6, HBD 3, PSA 121.89, QED 0.37
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1
InChIKey: GXVXXETYXSPSOA-UFEOFEBPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 602.73, ALogP 2.24, HBA 6, HBD 3, PSA 137.21, QED 0.27
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC5(CC4)OCc4ccccc45)n3-2)OCCO1
InChIKey: MQXLYIKREIXAEQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 464.95, ALogP 3.79, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: KDRIHXDAMGXOGR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.22, ALogP 5.26, HBA 7, HBD 1, PSA 93.95, QED 0.29
Compound (SMILES): N[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCOCC1
InChIKey: LRYBXHHHDSTXLG-ZJUUUORDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 274.13
Compound (SMILES): O=C1CCC(c2ccc3[nH]ccc3c2)C(=O)N1
InChIKey: SNIYLAICAJNQJC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(C(=O)Nc3ccc(B(O)O)cc3)c2)[C@H]1NC(C)=O
InChIKey: GBIYYUADHSZDNZ-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 537.42
Compound (SMILES): O=C(Nc1ccncc1F)c1nn(CC2CC2)c2ccccc12
InChIKey: GWAAPHZRSAMWJU-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of myc-tagged human orai-1 G98S mutant expressed in HEK293 cells assessed as decrease in inward current by patch clamp electrophysiology technique
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 310.33, ALogP 3.23, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): NC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1
InChIKey: FMCODQPNVKKENU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.35, ALogP 0.27, HBA 6, HBD 4, PSA 146.62, QED 0.5