lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O
InChIKey: SFJCKRJKEWLPTL-MQWKRIRWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 60220 nM (pChEMBL 4.21999979019165)
Descriptors: MW 220.23, ALogP 0.52, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): C=CCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: NKGNOGILPNSOIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.42, ALogP 1, HBA 5, HBD 2, PSA 121.93, QED 0.59
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)cn1
InChIKey: VQYIPERYJDIKMW-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): Nc1cc(-c2ccc(F)cc2)c2oc(-c3ccco3)nc2c1
InChIKey: IBAJCVMAMMSXAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 294.29, ALogP 4.48, HBA 4, HBD 1, PSA 65.19, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: UILZQMIYAWDPAM-URGPHPNLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 457.63, ALogP 8.56, HBA 4, HBD 3, PSA 73.05, QED 0.1
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: QZFSNBVNIFYAPJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.44, ALogP 2.81, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)cc1
InChIKey: YLRYMEBCPFHZSH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.94, ALogP 5.16, HBA 5, HBD 0, PSA 39, QED 0.44
Compound (SMILES): N[C@@H](CC(=O)N[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(=O)O
InChIKey: MYRBFIFEGZQBBO-KJLPRKOMSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Inhibition of binding of trimannoside containing horseradish peroxidase to DC-SIGN carbohydrate binding domain (unknown origin) expressed in Escherichia coli preincubated for 1 hr followed by TMB substrate addition measured after 30 mins by ELISA
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1591.39
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)c1ccccc1
InChIKey: YJZZCQZAKQBAMU-ZIAGYGMSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.46, ALogP 5.34, HBA 6, HBD 2, PSA 75.62, QED 0.53
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(Cl)c2)c1
InChIKey: ICHXMUXDEGLEPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: OJXCGLCDLOSZJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 231.25, ALogP 2.05, HBA 4, HBD 1, PSA 68.01, QED 0.87
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(O)cc1
InChIKey: JPTGRRGWKDUYIA-FQEVSTJZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.59, ALogP 2.73, HBA 6, HBD 6, PSA 149.02, QED 0.14
Compound (SMILES): CCc1ccccc1CNCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: MXDWGKFISZYZNE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)O
InChIKey: KROMCBSZKAWFOP-UHOPDPTLSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 binding to rat NRP1/FC chimera after 40 mins by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 669.83, ALogP -3.97, HBA 10, HBD 12, PSA 349.27, QED 0.03
Compound (SMILES): CC(C)(C)Nc1nc(Nc2cccc(C#N)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: CZMWMJOWERHTGF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 413.41, ALogP 4.78, HBA 7, HBD 2, PSA 99.41, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(OCC(=O)NCCCN3CCN(C)CC3)cc2)cc1
InChIKey: VUUAQQRMLQXWNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.52, ALogP 2.49, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): O=C(Nc1nc(CO)cs1)c1ccc(CNc2ccccc2Cl)cc1
InChIKey: UUIMYJNHPXLQCJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 373.87, ALogP 4.15, HBA 5, HBD 3, PSA 74.25, QED 0.61
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JBWWGJIWGUVEJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 381.74, ALogP 4.52, HBA 4, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): Oc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: IEYDYHPFPKSECG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.05, ALogP 4.68, HBA 9, HBD 2, PSA 88.33, QED 0.19
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1Cl
InChIKey: FJXXVLHXLPRIGW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 357.8, ALogP 3.76, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: HXSDNANCIHFWIT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 713.79, ALogP 7.34, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: QDCNDOVOAIZYTL-YHBQERECSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.64, ALogP 4.54, HBA 7, HBD 2, PSA 69.45, QED 0.5
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: NORVRJUBFAEWAE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 466.93, ALogP 3, HBA 8, HBD 0, PSA 89, QED 0.43
Compound (SMILES): Cc1cc(-n2ccnc2)ccc1-c1ccc(C(=O)O)cc1
InChIKey: DNTYVRGFHVRTCB-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: WGEVOMAITWLUII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 595.79, ALogP 3.25, HBA 10, HBD 1, PSA 106.63, QED 0.26
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QVXBRBPKAHZYSQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 4.95, HBA 5, HBD 2, PSA 73.31, QED 0.56
Compound (SMILES): CCCCCCCCCCCCC/C(=N\O)c1cc(-c2cccc(O)c2)ccc1O
InChIKey: XSYOYDLEVZEUOY-IMVLJIQESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 411.59, ALogP 7.64, HBA 4, HBD 3, PSA 73.05, QED 0.13
Compound (SMILES): CC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4o3)CC2)c(C(C)C)c1
InChIKey: ZFGYZFKCUULDEM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.76, ALogP 6.55, HBA 6, HBD 1, PSA 61.61, QED 0.3
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4F)SC3)cc2[nH]1
InChIKey: IFOKPJZBSFIOIB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.4, ALogP 2.59, HBA 5, HBD 3, PSA 85.4, QED 0.68
Compound (SMILES): CC(C)[C@H](C(=O)O)N(CCNC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CNNYOZPQGCCEGK-JHXGOWNISA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 597.71, ALogP -0.28, HBA 9, HBD 7, PSA 188.89, QED 0.17
Compound (SMILES): C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NNc1ccccn1
InChIKey: DEJOTJRIXJUQOS-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.35, ALogP 4.08, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1ccnn1C(C)(C)C
InChIKey: JOWMKZXUFYZUTD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.42, ALogP 5.55, HBA 5, HBD 0, PSA 53.08, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1
InChIKey: DNJITUOSCGWHKT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 547.72, ALogP 6.56, HBA 5, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): Cc1cc(-n2ccnc2)ccc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: KNZHVSJUUJYJGE-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3c[nH]nc3C(F)(F)F)n2)CC1
InChIKey: WYHVNJNVMROQBY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.42, ALogP 5.26, HBA 6, HBD 3, PSA 91.41, QED 0.51
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2cccc3ccccc23)S1
InChIKey: VVYTTZRKOYCUHI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.41, ALogP 3.01, HBA 4, HBD 1, PSA 61.77, QED 0.88
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: VZFONDZSTSILTR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1263.54
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3cccc(Cl)c3)cc(=O)c2c1
InChIKey: HLGHMUDEPXBDGR-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.94, ALogP 4.6, HBA 6, HBD 1, PSA 88.85, QED 0.36
Compound (SMILES): N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: HOVKQMYQRXLQCC-SNAWJCMRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.03, ALogP 5.59, HBA 5, HBD 0, PSA 65.16, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(OCc2ccccn2)C1
InChIKey: APZODCOGJNXVCZ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.38, ALogP 1.4, HBA 6, HBD 0, PSA 77.96, QED 0.81
Compound (SMILES): C[C@@H]1Cc2ccc(-c3ncnc4[nH]ccc34)cc2[C@@H]1NC#N
InChIKey: FOOVWQSSBRMHTG-MEBBXXQBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 289.34, ALogP 2.93, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: MZCMRLOLSMOIFF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.34, ALogP 4.78, HBA 4, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1ccccc1
InChIKey: WYASOEXOWGRLRF-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.92, ALogP 6.35, HBA 4, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2C3CCC2CN(C)C3)cn1
InChIKey: YTFKJABGFFQSEZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.68, ALogP 3.91, HBA 10, HBD 3, PSA 145.17, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: YCYFRVQNJCUPGE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 3.66, HBA 6, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2ccsc12
InChIKey: UNPFEEFPHCXQCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 503.59, ALogP 3.43, HBA 9, HBD 3, PSA 139.79, QED 0.36
Compound (SMILES): NCCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: PEXLRVNECPFFSB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine receptor A3 expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 517.59, ALogP 2.57, HBA 11, HBD 3, PSA 164.41, QED 0.2
Compound (SMILES): CCOC(=O)CNC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: DJQIAKGNKHGCRJ-XVTQMYCESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 598.1, ALogP 3.42, HBA 9, HBD 1, PSA 107.39, QED 0.35
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(Cl)c(Cl)cc3O2)cc1
InChIKey: UEWRJPMUUKQDCA-HOCLYGCPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.28, ALogP 4.79, HBA 4, HBD 1, PSA 64.99, QED 0.68
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: XARMGQZVMSMTHK-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.59, ALogP 3.34, HBA 7, HBD 1, PSA 93.25, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C)C(C)C
InChIKey: NYUHFEUYQZFDNZ-OFOKGCAXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 474.6, ALogP 2.99, HBA 6, HBD 2, PSA 110.8, QED 0.5
Compound (SMILES): OC[C@H]1CCC[C@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-RYUDHWBXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 35600 nM (pChEMBL 4.448999881744385)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cc(Br)ccc1OC)OC(C)(C)C(=O)N2
InChIKey: BVPMJOFBUGYDAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry method
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.33, ALogP 3.38, HBA 6, HBD 2, PSA 102.96, QED 0.69
Compound (SMILES): CCCCNc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: KXHZLKDBIALTMO-HRAATJIYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.53, ALogP 4.2, HBA 6, HBD 4, PSA 117.7, QED 0.35
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O
InChIKey: QLPUCCUQFOVDMA-SOFGYWHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced cell growth treated for every 2 days for 4 days by hemocytometry
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 333.18, ALogP 4.06, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(OCCN4CCCC4)cc3F)[se]2)c(F)c1
InChIKey: BQFQWUAKWMYKAI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 448.37
Compound (SMILES): CCN(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: COFXALPWFBPCHB-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.43, ALogP 2.72, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): Cc1cc(OCCCN2CCN(c3cnccn3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: BFKWPFXFDDLDLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.48, ALogP 2.79, HBA 7, HBD 0, PSA 71.7, QED 0.47
Compound (SMILES): COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1
InChIKey: BKIAHCJPMJSHSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged DYRK1A (unknown origin) expressed in Escherichia coli DH5alpha using RRRFRPASPLRGPPK as substrate after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 271.71, ALogP 3.38, HBA 4, HBD 0, PSA 50.84, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccc(Cl)cc3)nn2)n1-c1ccc(Cl)cc1
InChIKey: KBTKTCKBTBOALA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.38, ALogP 5.57, HBA 7, HBD 0, PSA 65.6, QED 0.24
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1
InChIKey: YBYFZQXTSQRQSG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.47, ALogP 3.05, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1
InChIKey: DXARNNXPZGFKHX-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.37, ALogP 2.69, HBA 4, HBD 0, PSA 74.31, QED 0.82
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
InChIKey: OQIIXTUVVHGQFF-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 598.52, ALogP 6.48, HBA 7, HBD 4, PSA 167.79, QED 0.15
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIKey: WUAQJKALBIHCHM-FMIVXFBMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.34, ALogP 3.79, HBA 5, HBD 1, PSA 76.74, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: VIZZVUMBQAYDQI-FQKFXXCYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 4137.59
Compound (SMILES): O=C(O)c1csc(-c2ccccc2Cl)n1
InChIKey: BWZOFJBZSUCPSM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 239.68, ALogP 3.16, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): Nc1ccccc1NC(=O)c1cnccn1
InChIKey: LMWPVSNHKACEKW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 28501 nM (pChEMBL 4.539999961853027)
Descriptors: MW 214.23, ALogP 1.31, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Nc1nc(OCc2ccccc2)c2cn[nH]c2n1
InChIKey: QWJXZUNEGWZSTQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): Fc1ccc2c(c1)C(n1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CC2
InChIKey: GUGUWBOCGPLYEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 414.37, ALogP 4.42, HBA 5, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1cccc(F)c1
InChIKey: REMSSKFRGHYLAN-PTNGSMBKSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 263.23, ALogP 0.67, HBA 5, HBD 2, PSA 87.45, QED 0.34
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc(Br)cc2F)C2=C(CC(C)(C)CC2=O)N1
InChIKey: RXFPFAVIWCATOU-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.55, ALogP 6.38, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2ccccn2)cc1
InChIKey: CCBNAUHIAYVYRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.39, ALogP 4.54, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): COCCN/C(=C1/N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Br
InChIKey: CXNAAURGZQZPOR-WUKNDPDISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.3, ALogP 2.35, HBA 5, HBD 2, PSA 78.95, QED 0.51
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccc(CC(=O)Cc3ccc(C(=O)Nc4cccc(CC(=O)O)c4)cc3)cc2)c1
InChIKey: LTYMBASCKFPUNM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.59, ALogP 4.8, HBA 5, HBD 4, PSA 149.87, QED 0.19
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: DVRJXBHNVKVMOA-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 470.45, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: IBDSFAKHCBRYCF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 543.63, ALogP 4.2, HBA 6, HBD 2, PSA 105.98, QED 0.24
Compound (SMILES): CC12CC3CC(N)(C1)CC(CO[N+](=O)[O-])(C3)C2
InChIKey: NOJAUKMHWIYJOH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Protective Effects of Compounds on Primary Cerebellum Granule Cells of Rats: Isolated primary cerebellum granule cells of infant rats were inoculated in 96-well plates with 1.2×105/well by using 10% FBS+25 mM KCl+2 mM Glutamine+1% of double-antibody BME medium. After 24 hours, cytarabine with a final concentration of 10 iM was added to inhibit the proliferation of neurogliocyte cells. After the day 4, glucose with the final concentration of 5 mM was added every four days to complement energy metabolism and water evaporation of cells. The materials were placed in a cell incubator (37° C., 5% CO2) to be cultured for 10 days. A 200 iM of glutamate was used to induce the excitotoxic injury of the primary cerebellum granule cells, with test groups of normal control group, glutamate group, pretreatment groups with different memantine nitrate compounds, and pretreatment control group with memantine. In the testing groups, the compounds of NM-001, NM-002, NM-003, NM-004, NM-005, NM-008, NM-009, NM-011, NM-012 and memantine were respectively added. After pre-protection for 2 h, 200 iM of glutamate was added to induce cell damage for 24 h, and then MTT was added to culture for 4 h. The supernatant fraction was sucked, and 150 iL of DMSO was added to each well for dissolving. After blending with shaking, the light absorption values under 570 nm wavelength was measured with a microplate reader, and the viability of cells was calculated. Cell viability (%)=absorbance of different groups/absorbance of the normal control group×100%.
Measurement: EC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.3, ALogP 1.88, HBA 4, HBD 1, PSA 78.39, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)ccc1O
InChIKey: HVPUNMDSKIFXBN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): Cc1cccc(-c2ccnn2-c2cc(C(=O)O)ccn2)c1
InChIKey: QBLUFCRSMWHQNN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc(Cc3cc(=O)n(O)c(=O)[nH]3)c2)cc1F
InChIKey: IZOHCHMBYBIAQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.33, ALogP 2.18, HBA 5, HBD 2, PSA 84.32, QED 0.71
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12
InChIKey: SYENXBHURNUDIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 336.25, ALogP 4.18, HBA 5, HBD 2, PSA 87.87, QED 0.69
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2cc(F)ccc2c2c(F)cccc21
InChIKey: VADDOOJKRUUUMQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): COc1ccccc1C1=Nc2c(n[nH]c2C)Nc2nc(SC)ncc21
InChIKey: SIJQHUZIRWDQLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 352.42, ALogP 3.46, HBA 7, HBD 2, PSA 88.08, QED 0.43
Compound (SMILES): Cn1c(=O)n(CC2COC2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: RIYSPBFIBPKMIQ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.44, ALogP 0.18, HBA 7, HBD 1, PSA 99.4, QED 0.8
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCNc1c2c(nc3ccccc13)CCCC2.[Br-]
InChIKey: BGNIMCWMPZQCPH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.67, ALogP 5.31, HBA 5, HBD 1, PSA 55.74, QED 0.27
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC=C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WNEPMRPWKIJRLO-WPMUBMLPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 713.88, ALogP 0.6, HBA 9, HBD 8, PSA 246.28, QED 0.06
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCOC[C@@H]1Cc1ccccc1
InChIKey: UBVOPAHOLLHSFH-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.05, HBA 5, HBD 0, PSA 65.07, QED 0.83
Compound (SMILES): CC(C)COc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: RRBCZBSZMNUAFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.44, ALogP 3.21, HBA 7, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@@H](C)C(C)(C)C3)n1
InChIKey: HKUQMBLFKKCCHK-CQSZACIVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.46, ALogP 5.02, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): O=C(O)CNC(=O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NCC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
InChIKey: CHYOEGPUIDDIEG-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 712.62, ALogP 4.71, HBA 9, HBD 6, PSA 225.99, QED 0.1
Compound (SMILES): Cc1c(NC(=O)c2ccc(Cl)c(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C
InChIKey: XVKJXICLKCQWOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478, ALogP 5.02, HBA 5, HBD 1, PSA 91.02, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PXVPNVNWCPDGLY-CRJJDSQLSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 binding to rat NRP1/FC chimera after 40 mins by ELISA
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 640.79, ALogP -3.3, HBA 9, HBD 11, PSA 323.25, QED 0.03
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: IJOIRCPQRBNWJL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 683.76, ALogP 7.63, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): CC(C)(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIKey: AUMUDSIJXFAGAL-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.56, ALogP 4.06, HBA 6, HBD 2, PSA 116.37, QED 0.42