lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)C2CC2)CC12CC2
InChIKey: BWPLYMKALPDBAA-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 311.39, ALogP 1.8, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIKey: HOKDQPMWTBQYHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.56, ALogP 5.13, HBA 7, HBD 2, PSA 78.33, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2Cl)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIKey: NSTBZGRGMVTWSK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 593.43, ALogP 7.68, HBA 4, HBD 1, PSA 70.08, QED 0.33
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1.Cl
InChIKey: FIESYXUDBWMLRP-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 502.74, ALogP 4.06, HBA 8, HBD 2, PSA 77.15, QED 0.42
Compound (SMILES): Cc1[nH]nc(N)c1-c1ccc2ccccc2c1
InChIKey: OLSXZQGKTNNHGF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): FC1(F)CC2(CC(Nc3nc(Nc4ccnc(C(F)(F)F)c4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)C1
InChIKey: BTPLBROFKCBOEI-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 R132C 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 531.41, ALogP 6.1, HBA 7, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: PILXOFXFXWCCHT-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 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 701.75, ALogP 7.77, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): Cc1cc(-c2nc(F)cc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1
InChIKey: IRXOYWIUBDIJAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 368.8, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.48
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: TWDYINDEKINRQQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 669.13, ALogP 8.02, HBA 8, HBD 3, PSA 100.64, QED 0.15
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIKey: RMNDQPLEKNTPNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.59, ALogP 4.9, HBA 5, HBD 1, PSA 91.02, QED 0.59
Compound (SMILES): Cc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: BHPBVHSFDSZGKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.37, ALogP 4.11, HBA 5, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: ZHNUPYCEXNWXTF-XBTDCMMSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 633.56, ALogP 3.91, HBA 9, HBD 1, PSA 114.81, QED 0.3
Compound (SMILES): O=C1c2cccc(Cl)c2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: IZQJTFHFKAKSCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 454, ALogP 4.75, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1
InChIKey: BLQCUVNVAODGCA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 546.64, ALogP 6.01, HBA 5, HBD 1, PSA 79.31, QED 0.35
Compound (SMILES): Cn1nccc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: WSFSFSGQIBFPJD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(SC)cc3)cc2)[C@H]1NC(C)=O
InChIKey: RRQFVXBYWMIMOQ-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)
UniProt: Q07599
Assay: Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 592.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 496.67, ALogP 5.03, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)CCCOCCOCCOCCOCCC(=O)N(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: BKWYJOILMAABRF-OLEHJRTRSA-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 2592.47
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(/C=N/Nc4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1
InChIKey: SQXUZKQPTDIYDY-OVVQPSECSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 552.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.61, ALogP 3.72, HBA 6, HBD 2, PSA 91.03, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CN)NC(=O)[C@@H](N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)O
InChIKey: NLLOPDQCVPRZCS-SAADTMEZSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 655.81, ALogP -4.36, HBA 10, HBD 12, PSA 349.27, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: LJHAJNWTPVKHFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 997.6 nM (pChEMBL 6)
Descriptors: MW 341.78, ALogP 2.34, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: SKXLKYYCGCMBHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 293.33, ALogP 3.16, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): COc1cc(OC)cc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1
InChIKey: HZODGRGRVACYLD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.31, ALogP 2.85, HBA 7, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: LPROHUCXSLIBNO-BJMABRHOSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain MW2)
UniProt: Q8NUQ6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 389.42, ALogP 5.18, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: BPGYRASDFSWJJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 447.51, ALogP 4.25, HBA 5, HBD 0, PSA 66.65, QED 0.55
Compound (SMILES): Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: SVQGRQWIDCAPGS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 291.71, ALogP 4.25, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): C#CCn1ccc2cc(NC(=O)N(CC)CC)ccc21
InChIKey: HYOYQHFZKJUMFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 269.35, ALogP 3.15, HBA 2, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): Clc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1
InChIKey: WGXLMGBZJXLXOA-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 peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.34, ALogP 5.34, HBA 6, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(c3ncc(-c4ccc(F)cc4)[nH]3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: GOBNHYGEALNGCV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from mouse SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 517.62, ALogP 7.2, HBA 4, HBD 1, PSA 50.38, QED 0.26
Compound (SMILES): CN(C)CCNC(=O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: LUTQVSJYPAUBEA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.57, ALogP 3.35, HBA 5, HBD 3, PSA 113.91, QED 0.57
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4nsc5ccccc45)CC3)cc3c2N1CCC3
InChIKey: NTKMLVDVAOLBNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.65, ALogP 4.67, HBA 5, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CN1CCN(C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1
InChIKey: CBEGIVFIGKJNBL-ZVXTYOKUSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1826.75
Compound (SMILES): O=C1C(=O)N(CCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: KGAWSUQYKWFRFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 362.39, ALogP 2.62, HBA 4, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): CC(C)(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIKey: ULTBNUZLHGZORZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.68, ALogP 4.81, HBA 4, HBD 2, PSA 37.54, QED 0.55
Compound (SMILES): COC(=O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: WJBRRJCQAXPZLV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 346.34, ALogP 2.49, HBA 6, HBD 0, PSA 78.26, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(OCC)n2nc(-c3ccco3)nc12
InChIKey: SWLCGYWFCAPFOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 302.29, ALogP 1.96, HBA 8, HBD 0, PSA 91.75, QED 0.67
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
InChIKey: VWUHSVAZJFWQPW-UHFFFAOYSA-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 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cnc(N)n1-c1ccc(F)cc1
InChIKey: PIZWNHKSSVITKB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human A3 receptor expressed in CHO cell membranes
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.89, ALogP 4.99, HBA 7, HBD 2, PSA 85.83, QED 0.44
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1
InChIKey: XSFFZJKIWXEYIL-UHFFFAOYSA-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 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.32, ALogP 4.31, HBA 7, HBD 2, PSA 80.55, QED 0.57
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OC2CCCc3cc(Cl)ccc32)c1
InChIKey: MYEIDQDVSWLKKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 369.81, ALogP 4.08, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)(C)N1
InChIKey: FVEWBLFCYMUGNY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Modulation of human SMN2 level in NSC34 cells by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.49, ALogP 3.72, HBA 7, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): O=c1cc(Sc2cccc(Br)c2)[nH]c(=O)n1O
InChIKey: QPXAVLQJOAIXJG-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.15, ALogP 1.69, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc(NC2CCOC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: RWSYXAQFFAQAEC-RWANSRKNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C 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 = 100 nM (pChEMBL 7)
Descriptors: MW 394.4, ALogP 3.36, HBA 7, HBD 2, PSA 84.85, QED 0.78
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1Cl
InChIKey: RUYUMUBKNJIVNZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: WOIZNLWOYISVQN-ZFIFVKQDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 560.65, ALogP 1.5, HBA 6, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Fc1cc(CCc2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1
InChIKey: BEOPIADEMINPBA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 5.73, HBA 2, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)CCCNC(=N)N)C(C)C
InChIKey: PTIXOKKPJCFBMT-RMSBRWIOSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1038.39
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(NS(C)(=O)=O)cn23)CC1
InChIKey: GPGCYELLKBUTCE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 497.41, ALogP 2.74, HBA 7, HBD 1, PSA 99.91, QED 0.58
Compound (SMILES): N#Cc1cccc2c1CN(CCn1cnc(-c3cc(C(=O)O)ccn3)c1)C2
InChIKey: LAEIVQMOCJOJOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 359.39, ALogP 2.53, HBA 6, HBD 1, PSA 95.04, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N(C)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: PRINDMKXVIWHLA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 504.06, ALogP 3.49, HBA 6, HBD 0, PSA 78.23, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: NTTJUNKJFQKLSG-RGWZMNCVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 580.6, ALogP 3.72, HBA 4, HBD 3, PSA 90.54, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC(=O)N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: AYHDZDGASCFOBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST tagged human recombinant EGFR (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.97, ALogP 4.14, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccccc2)nn1
InChIKey: JPTGPKMZWXVQPH-HXUWFJFHSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.44, ALogP 3.76, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)cc1
InChIKey: RIAHKBSDLOJVKV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 320.33, ALogP 4.35, HBA 5, HBD 2, PSA 76.97, QED 0.59
Compound (SMILES): CCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: QMDABYTUXUBWJL-MXMUJRTHSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 319.31, ALogP -2.29, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HTZIALASKVSNTG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 292.77, ALogP 5.02, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)cnn3c2)cc1
InChIKey: QCVUERUQSYCOTH-HDICACEKSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 3.65, HBA 7, HBD 1, PSA 79.6, QED 0.5
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(C)(CNS(C)(=O)=O)CC3
InChIKey: NHFHUBFHCJSBLO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 319.43, ALogP 2.6, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CCCc1nn(-c2ccccn2)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: ZJUOEEXXNZKGCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.44, ALogP 3.06, HBA 10, HBD 2, PSA 162.35, QED 0.43
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3cccc(-c4ccccc4)c3)ccc21
InChIKey: NYHQSXAYPOAUNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 404.46, ALogP 5.15, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: VSAKAZVKHMWOPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 426.43, ALogP 2.71, HBA 7, HBD 1, PSA 102.66, QED 0.53
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIKey: OPAIOJVISJIUAH-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.5, ALogP 1.83, HBA 6, HBD 5, PSA 101.15, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(Cl)c(O)c2)c1
InChIKey: KLXSSSNBZFSVGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3Cl)o2)c2ccccc21
InChIKey: BRKWENIVBVBFMR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.85, ALogP 4.27, HBA 6, HBD 0, PSA 73.06, QED 0.68
Compound (SMILES): Nc1nc2oc3ccc(N4CCOCC4)cc3c(=O)c2cc1-c1nn[nH]n1
InChIKey: IUYVWTVARMTLCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.35, ALogP 0.94, HBA 9, HBD 2, PSA 136.05, QED 0.5
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1Oc1cnc(Cl)cc12
InChIKey: PDVQPGWZOJGAII-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPSW assessed as reduction in Abeta40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 382.78, ALogP 3.63, HBA 6, HBD 1, PSA 82.62, QED 0.65
Compound (SMILES): CN1CCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2C1
InChIKey: ZANJWUNZMOCQFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.39, ALogP 2.52, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
InChIKey: YMEJDHMQZBPDSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase domain L858R/T790M mutant (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 554.66, ALogP 3.45, HBA 10, HBD 2, PSA 117.39, QED 0.26
Compound (SMILES): CCN(CC)c1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIKey: SVFMGTVODFUTOM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.07, ALogP 7.49, HBA 4, HBD 0, PSA 30.29, QED 0.38
Compound (SMILES): CC(C)[C@@H](C)Nc1nc(N[C@H](C)C(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: OLELDTDOYATLQM-CHWSQXEVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C 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 396.46, ALogP 4.87, HBA 6, HBD 2, PSA 75.62, QED 0.7
Compound (SMILES): CCCCCCCNC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VYDPZFCZWNUGNY-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.65, ALogP 5.36, HBA 4, HBD 4, PSA 108.56, QED 0.23
Compound (SMILES): CCOC(O)(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2
InChIKey: COGUISPNQZYVFZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant full length human His-tagged CK2alpha1 expressed in baculovirus expression system using ser/thr-11 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 508.56, ALogP 3.16, HBA 9, HBD 4, PSA 141.09, QED 0.27
Compound (SMILES): CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)CC1
InChIKey: POKZINYHLOHGEB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD2 isoform 1 bromodomain 1 (K71 to N194 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 532.09, ALogP 3.94, HBA 8, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCN(Cc4ccccc4)CC3)cc2)COc2ccccc21
InChIKey: RZIFWXQCOPSVBA-YYADALCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 42.01, QED 0.35
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)CNCC4)nc12
InChIKey: BLVQSAHMDXWBNC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 300.29, ALogP 1.71, HBA 4, HBD 3, PSA 96.94, QED 0.67
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: OVHFPPKAUNIZRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 588.73, ALogP 5.66, HBA 6, HBD 3, PSA 118.53, QED 0.25
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(-c4ccc(C)cc4)o3)ccc2c1
InChIKey: WYIKBKIRYZNULO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.41, ALogP 5.36, HBA 4, HBD 0, PSA 48.15, QED 0.5
Compound (SMILES): O=c1cc(Sc2cccc(-c3ccc(F)c(Cl)c3)c2)[nH]c(=O)n1O
InChIKey: CNQIIUBPTBOHJU-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 364.79, ALogP 3.38, HBA 5, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): CCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: AMXRJEGTRJTANA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 359.79, ALogP 4.51, HBA 4, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1Cl
InChIKey: OGSFPCGWKSBHTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 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 371.23, ALogP 4.09, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2cnccn2)cc1
InChIKey: RZYWRCYFVZRHAZ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1
InChIKey: UWVLNPDXTVRILC-QWGZUQTQSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.57, ALogP 6.15, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4ccc(N)nc4)cnc4[nH]ccc34)cc2)CC1
InChIKey: WMPCPCSYVGTSKK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.49, ALogP 3.63, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc(C)cc2)c1
InChIKey: RJRVTBYEIGLGRL-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-ONQSULMASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(C2CCCCC2)c1
InChIKey: HJADOWSRKBHYMA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.4, ALogP 5.2, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2cccc(F)c2)c1=O
InChIKey: VRUVOZLLXDYDSY-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 417.46, ALogP 1.72, HBA 6, HBD 1, PSA 90.17, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCC(F)(F)F)c2)c1
InChIKey: NUKWFAQUBJIRPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 427.77, ALogP 4.14, HBA 6, HBD 1, PSA 86.47, QED 0.61
Compound (SMILES): C[C@H]1[C@@H](OCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: KRKJAXWNKBNZQP-SFTSYJTKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 946.09, ALogP 6.57, HBA 16, HBD 3, PSA 218.18, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3OC)cc1)CC2
InChIKey: YZUGFKVZJMVUER-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 405.49, ALogP 4.64, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): Cn1cc(-c2c[nH]c(=O)c(N)c2)cn1
InChIKey: ZGGRJKLRPVNTDT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 190.21, ALogP 0.36, HBA 4, HBD 2, PSA 76.7, QED 0.68
Compound (SMILES): CNC(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FKAYGBPBGUBGOT-XDIGFQIYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 815.93, ALogP -3.18, HBA 10, HBD 12, PSA 311.85, QED 0.03