lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: GZPZODMRVSFNMX-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.88, ALogP 5.48, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): C/C(C=O)=C\CCP(=O)(OCOC(=O)C(C)(C)C)Oc1ccc2ccc(=O)oc2c1
InChIKey: RRXJVBUFIDUHSS-GIDUJCDVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.4, ALogP 4.46, HBA 8, HBD 0, PSA 109.11, QED 0.14
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: LONPHXLHCZVJRR-XBXARRHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 3.35, HBA 5, HBD 1, PSA 102.45, QED 0.34
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccccn1
InChIKey: WYEMNEFPSDEFLG-LFYBBSHMSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 237.3, ALogP 3.45, HBA 2, HBD 0, PSA 29.96, QED 0.59
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: CQMVODXLDPSUKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.62, ALogP 1.87, HBA 10, HBD 3, PSA 190.75, QED 0.19
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1
InChIKey: JHOCOFJBWLHCTN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 521.58, ALogP 4.31, HBA 6, HBD 4, PSA 131.24, QED 0.24
Compound (SMILES): CN1C(=O)c2c(F)ccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: ZUMVFUXUAZHFMC-XYPYZODXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.38, ALogP 3.46, HBA 5, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cc(F)cc(F)c1
InChIKey: XSLJTXQUSXGEKD-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.38, ALogP 3.84, HBA 7, HBD 2, PSA 104.92, QED 0.53
Compound (SMILES): Cc1cn([C@H](C)[C@@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-JFGNBEQYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): O=C(Cc1cc2ccccc2[nH]1)NCc1cn(-c2ccc(O)cc2)nn1
InChIKey: BVCFYASIRLICKS-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 347.38, ALogP 2.31, HBA 5, HBD 3, PSA 95.83, QED 0.52
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1cccs1
InChIKey: IWLOXSUFFLVQCV-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 438.56, ALogP 2.95, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(C)(C)C)C2)n1
InChIKey: CGSPTCARSREFEK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.47, ALogP 3.69, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): Cc1ccc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: IFLFYBUZJGHWPI-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.61, ALogP 4.76, HBA 4, HBD 1, PSA 77.92, QED 0.53
Compound (SMILES): O=C(O)CN1CC(=O)Oc2c(-c3ccccc3)cccc21
InChIKey: NUFYJZZOCLGHEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 283.28, ALogP 2.16, HBA 4, HBD 1, PSA 66.84, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FJFWWJRENUZMKT-DOXZELHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 308.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1112.26
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CCC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: DYNXSJAPVULPQJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 686.86, ALogP 7.14, HBA 8, HBD 2, PSA 128.17, QED 0.15
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)c(F)c2)nn1)c1cc2ccccc2[nH]1
InChIKey: OMRZIIIHHRUMTI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.34, ALogP 2.52, HBA 5, HBD 3, PSA 95.83, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: XYRNALHTDPFFOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 269.26, ALogP 2.28, HBA 7, HBD 1, PSA 85.96, QED 0.78
Compound (SMILES): C=CCCn1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
InChIKey: OZUDWDBQZJPKOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 413.53, ALogP 4.61, HBA 6, HBD 3, PSA 83.45, QED 0.39
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
InChIKey: XYAHBHZJIAGSEI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 610.67, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CN1CCOCC1)C(=O)NCc1cccc2ccccc12
InChIKey: IFSHPYDBGCJZAJ-CVDCTZTESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.65, ALogP 1.01, HBA 7, HBD 4, PSA 138.1, QED 0.31
Compound (SMILES): COCC[C@@H](NC(=N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C.O=C(O)C(F)(F)F
InChIKey: FZSLJIXQPDAYKI-UNTBIKODSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 521.6, ALogP 0.89, HBA 8, HBD 5, PSA 181.93, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OCC3CCCC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: REQUSFSWJPEQCO-DRNMUVCRSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 863.07, ALogP 3.36, HBA 10, HBD 4, PSA 193.94, QED 0.26
Compound (SMILES): CCCCCn1cc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: HEJGFTRDUXNSMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 6.97, HBA 6, HBD 0, PSA 74.06, QED 0.27
Compound (SMILES): Cc1cc(CN2C[C@H](O)C[C@H]2C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: LZHOSWSTBZUFDO-PPTMTGTBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.67, ALogP 5.45, HBA 7, HBD 3, PSA 118.71, QED 0.23
Compound (SMILES): CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ZUQAKIBSJIYZTF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 0, PSA 19.62, QED 0.79
Compound (SMILES): CNc1nccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: WJIOBQOZGBRDLP-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 378.8, ALogP 1.6, HBA 7, HBD 2, PSA 93.32, QED 0.7
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1ccc(F)cc1)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: ZIIATSREIBUHGI-RGFOLBRPSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal 6His-tagged ST6Gal-1 (Glu44 to Cys406 residues)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.32, ALogP -1.1, HBA 9, HBD 6, PSA 200.41, QED 0.28
Compound (SMILES): CN1CCOC2(CCN(c3nccc4[nH]c(-c5cc(F)cc(F)c5)cc34)CC2)C1
InChIKey: TXNWFSHGFKNSDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.46, ALogP 3.81, HBA 4, HBD 1, PSA 44.39, QED 0.71
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CC2(C1)CN(c1ccc(F)cn1)C2
InChIKey: NIKSUQJKLCBBOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3.44, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JBUYLZGHIZONHO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.47, ALogP 2.58, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCCN(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)c1ccccc1
InChIKey: PMLMARMRSAEQFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 484.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.41, ALogP 5.06, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CIHHVWQFUJGINB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 529.65, ALogP 3.97, HBA 9, HBD 3, PSA 107.78, QED 0.24
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N([C@@H](C)c1ccc(F)cc1)C2
InChIKey: VDVXAZJBPVHKHO-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.53, ALogP 6.46, HBA 3, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): COc1ccc([N+](=O)[O-])c(C2Oc3ccccc3C(=O)C2(Cl)[N+](=O)[O-])c1
InChIKey: KAZZOTZFGFVYLT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 378.72, ALogP 3.13, HBA 7, HBD 0, PSA 121.81, QED 0.35
Compound (SMILES): NC(=O)[C@H](O[C@H]1OC(C(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ISDMOEOYNOKVHM-GSVSWPKUSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 793.71, ALogP -0.75, HBA 15, HBD 7, PSA 257.36, QED 0.12
Compound (SMILES): CCOC[C@@H](NC(=N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C.O=C(O)C(F)(F)F
InChIKey: WKXBCWNABWJUHR-GMUIIQOCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 521.6, ALogP 0.89, HBA 8, HBD 5, PSA 181.93, QED 0.21
Compound (SMILES): COc1cc(OC)c(C=C2C(=O)OC(C)(c3ccccc3)OC2=O)cc1Br
InChIKey: SWRVYZYTSJZDIR-ZROIWOOFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 433.25, ALogP 3.82, HBA 6, HBD 0, PSA 71.06, QED 0.41
Compound (SMILES): CN(C)CCNc1cccc2c1C(=O)c1nc3ccccc3c(=O)n1-2
InChIKey: HOWBMJAMTGIXDS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha assessed as suppression of decatenation using catenated kinetoplast DNA as substrate measured after 30 mins by SYBR safe DNA staining based staining-based agarose gel electrophoresis method
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 334.38, ALogP 1.9, HBA 6, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4cncn4C)cc(C(C)C)nc23)c1Cl
InChIKey: LQMIVDIAZXZEPL-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 616.57, ALogP 5.54, HBA 7, HBD 1, PSA 106.42, QED 0.28
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2c(c1)CCOC2=O
InChIKey: WGMRQIOSQKATFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 195.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 459.45, ALogP 4.21, HBA 5, HBD 0, PSA 73.64, QED 0.5
Compound (SMILES): CO[C@@H](C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIKey: JQXRZMLQJILMDA-UWVGGRQHSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.38, ALogP 3.08, HBA 8, HBD 1, PSA 107.96, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IYLKYCXKIPAUBE-PBLIPAAASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 2053.48
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2cccc(OC(F)(F)F)c2)n3C)c1
InChIKey: JRLIDBZDBZSXAV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 553.95, ALogP 5.6, HBA 7, HBD 2, PSA 98.66, QED 0.31
Compound (SMILES): Cc1cccc(CNc2nc(N)n3nc(-c4cc(O)cc(O)c4)nc3n2)c1
InChIKey: LJOQUUYDYJKGCG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 363.38, ALogP 2.1, HBA 9, HBD 4, PSA 134.48, QED 0.43
Compound (SMILES): Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: AHYWOCBRZPCRAD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.38, ALogP 1.92, HBA 5, HBD 0, PSA 62.99, QED 0.82
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CCC1
InChIKey: UHCYLLWRLWNSMG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 274.28, ALogP 0.8, HBA 5, HBD 2, PSA 100.73, QED 0.86
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1)C1CC1
InChIKey: OZKGVTULPZJHCM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2cccc(Cl)c2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: GVBFCZYNTFMWCX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 467.89, ALogP 5.02, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: GEGPMWUYMRCINJ-LRGKAINGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.23, ALogP -2.52, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): N[C@@H](Cc1cn(-c2cccc3ncccc23)nn1)Cc1cc(F)c(F)cc1F
InChIKey: FSBUBOGWKWFQSF-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate incubated for 1 hr by fluorogenic assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.38, ALogP 3.35, HBA 5, HBD 1, PSA 69.62, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: XLSQVBRMGFLMGL-NSHDSACASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Allosteric antagonist activity at eFYP-tagged human NPY4R expressed in COS7 cells co-expressing Gqi5-alpha assessed as inhibition of PP-induced Ca2+ flux by Fluo-2 AM dye based fluorescent assay relative to control
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.48, ALogP 1.82, HBA 7, HBD 1, PSA 97.83, QED 0.85
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: VHRNHTUEITYZIH-VPUKRXIYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.87, ALogP 4.99, HBA 5, HBD 2, PSA 82.51, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PTXZJQPNDJVLBY-HWWUQLRNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0754 nM (pChEMBL 10.119999885559082)
Descriptors: MW 4217.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: PYDPWXBBGPHHHN-DLGKLPKTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 (25 to 111 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1919.17
Compound (SMILES): Cn1nc(-c2ccc(OCC34CCC(O)(CC3)CC4)c(F)c2)c2cnc(N)nc21
InChIKey: LYETXVFKGDZVBY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.45, ALogP 3.22, HBA 7, HBD 2, PSA 99.08, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DYZDPPLEIVDWAH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 10 mins followed by addition of substrate fluor De Lys green measured after 30 mins by fluorescent plate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 523.38, ALogP 4.98, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1ccccc1N2
InChIKey: ZRZMNVWIHMGKGS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 317.44, ALogP 4.82, HBA 3, HBD 1, PSA 27.63, QED 0.82
Compound (SMILES): COc1ccccc1CN1CCc2c1cccc2N(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: MMPSVRWQPBDXRA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.61, ALogP 4.46, HBA 5, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]2CN(c3cncc4c3CCNC4)CCN21
InChIKey: RPHHNWILYSFFFK-WIYYLYMNSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.57, ALogP 2.55, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIKey: GYPGZXIKOLUMCR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.43, ALogP 3.83, HBA 6, HBD 1, PSA 102.2, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CO)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: USOHEGQBRNRXCF-PKLMIRHRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 7513 nM (pChEMBL 5.119999885559082)
Descriptors: MW 493.54, ALogP -0.16, HBA 8, HBD 6, PSA 192.93, QED 0.2
Compound (SMILES): N#Cc1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1
InChIKey: WBOMABYGDYZTPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.54, ALogP 2.08, HBA 8, HBD 0, PSA 107.26, QED 0.6
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(OC3CCNCC3)c2)c1
InChIKey: CNMYDAVATJWRII-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.95, ALogP 5.02, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): Cc1ccnc(NC(=O)CCc2ccc3ccccc3c2)c1
InChIKey: GFYYLEXWCCVCQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): C[C@H](CN1CCOCC1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: HRZBUHAVTBTHTM-HXUWFJFHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 520.65, ALogP 4.3, HBA 8, HBD 0, PSA 64.38, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CCOC(C)(CCO)C2)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12
InChIKey: IANGRELWBUHOHB-GZAIGYLVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.96, ALogP 4.28, HBA 7, HBD 2, PSA 97.06, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2cn(Cc3cc(C(=O)O)cc(-c4ccccc4C(=O)O)c3)nn2)c1
InChIKey: JPTIGACYEFARBE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of N-terminal His6-tagged recombinant human UCHL5 expressed in Escherichia coli BL21 (DE3) codon cells assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 456.46, ALogP 4.02, HBA 6, HBD 3, PSA 134.41, QED 0.38
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(CC)cn3)CC1)c(=O)n2C
InChIKey: MVBVVJLIPZFEJZ-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 548.7, ALogP 0.41, HBA 12, HBD 1, PSA 123.34, QED 0.4
Compound (SMILES): Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: HPPRHTZLIYCZRK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.51, ALogP 2.49, HBA 9, HBD 2, PSA 106.68, QED 0.48
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: NRGSOEWEERTHFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nc(C)no2)cc1
InChIKey: KBGNHLQDTRINMH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)sc2c1
InChIKey: SPPZRXNIPAJELJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.81, ALogP 5.09, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: XMBOQSCEOFRXBH-WCBMZHEXSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 244.1
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NCCc2ccccc2)CC1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIKey: IWIUSRUHPDVEIO-XWHIBYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 719.93, ALogP 1.63, HBA 8, HBD 7, PSA 208.98, QED 0.1
Compound (SMILES): C#CCCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LJXUIGAKKJZVNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from recombinant human A1AR expressed in CHO cell membranes
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.4, ALogP 2.2, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): N#Cc1cnc2c(OCC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: XTBDBZIBVDAAEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.5, ALogP 3.99, HBA 6, HBD 0, PSA 61.62, QED 0.61
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2ccnc3[nH]ccc23)C1
InChIKey: LEDMFKVVMMVZFP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 365.5, ALogP 4.52, HBA 3, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): CN(CCC(O)COc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: RGJRBKHCZWMCKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.32, ALogP 3.45, HBA 5, HBD 1, PSA 90.63, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccccc3OC(F)F)ccc12
InChIKey: CZGAFOKYCXXBRN-RMKNXTFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.34, ALogP 4.35, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): CCOC(=O)CNc1ncnc2cc(-c3ccc(SC)cc3)sc12
InChIKey: OUCZJDSFVJDQFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.48, ALogP 4.06, HBA 7, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(Cl)cc3)cc2)S1
InChIKey: PFWSOEMDHXPDQV-FMQUCBEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.81, ALogP 4.65, HBA 5, HBD 1, PSA 70.89, QED 0.82
Compound (SMILES): CN1CCCC1CCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: OWLMVDWYMXMOQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 347.42, ALogP 2.33, HBA 6, HBD 1, PSA 58.33, QED 0.74
Compound (SMILES): O=S(=O)(/C=C/c1ccncc1)c1cccc(F)c1
InChIKey: MIGRTMNNRZVBTJ-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 263.29, ALogP 2.67, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)NCCN2CCOCC2)c(-c2ccccc2)n1
InChIKey: UVBBJTLQUSEIGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 2.91, HBA 5, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)c6c(F)cccc6F)c5)cc34)cn2)CC1
InChIKey: XTAVRINAOUYGSM-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 568.59, ALogP 4.55, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: WHKHUSATVXGVFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.63, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): c1ccc(CCNC2CCc3ccccc3C2)cc1
InChIKey: XHFCBMUSCBBMJR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.37, ALogP 3.38, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: JHCHYBNTDMCXJL-BPAOWUMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 10.01 nM (pChEMBL 8)
Descriptors: MW 898.06, ALogP -0.45, HBA 11, HBD 13, PSA 335.53, QED 0.03
Compound (SMILES): OCc1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: NKCFNMFPDQVQIG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.33, ALogP 2.14, HBA 5, HBD 2, PSA 74.69, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OCC3CC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: PDNPXPCPRGBKIL-AHWWRMAYSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to biotinylated TRF2 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 835.01, ALogP 2.58, HBA 10, HBD 4, PSA 193.94, QED 0.26
Compound (SMILES): CCOC(=O)N(CC(C)(C)N)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: INUPRKJGJNZLJC-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Kca3.1 in human erythrocytes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.37, ALogP 4.03, HBA 3, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CSAIUVJBLQFTNH-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 457.46, ALogP 4.57, HBA 6, HBD 0, PSA 83.94, QED 0.25
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)ccc12
InChIKey: XCHCIVYQULUSFP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 535.57, ALogP 6.01, HBA 6, HBD 2, PSA 69.73, QED 0.32