lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)C(CC)CC)C(=C)[C@@H]3C[C@H]12
InChIKey: BGIMTFHISCLLBP-NAIAOIPJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.47, ALogP 4.2, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): COc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: PUYRUGBORWDDDV-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 5.06, HBA 7, HBD 2, PSA 84.85, QED 0.57
Compound (SMILES): COc1cccc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)c1
InChIKey: DBQHUNIFHPCZAV-ZBJSNUHESA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.42, ALogP 3.14, HBA 4, HBD 1, PSA 71, QED 0.66
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CN(c4cccnc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: MOFOELJBPOCBKQ-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 7.300000190734863)
Descriptors: MW 492.46, ALogP 4.25, HBA 8, HBD 2, PSA 91.75, QED 0.49
Compound (SMILES): Fc1c(Cl)cccc1Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: INWJOKORMBHXJB-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 354.78, ALogP 3.57, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: DJVVWXICNCPOBW-UDTPNQRGSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 418.49, ALogP 1.57, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): COc1ccc(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: RDCZEXIASXAKHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.41, ALogP 2.28, HBA 7, HBD 2, PSA 125.02, QED 0.68
Compound (SMILES): CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCCO2
InChIKey: DUMIRHNRJJONNL-VOTSOKGWSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 425.48, ALogP 2.91, HBA 8, HBD 1, PSA 100.16, QED 0.54
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NCB(O)O)ccc6[nH]5)cc4F)c(F)c3)nc2c1)NCB(O)O
InChIKey: DTQGQMSPJOZURP-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 710.27
Compound (SMILES): Cc1cc(=O)c(O)c(Cc2ccc(C(F)(F)F)cc2)o1
InChIKey: CSJHZTWBSHOGBE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.23, ALogP 3.26, HBA 3, HBD 1, PSA 50.44, QED 0.92
Compound (SMILES): O=C(O)c1ccnc(-c2ncn(CC3CC3)c2-c2ccc(F)cc2)c1
InChIKey: CRVQLJOEUPYQFD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 337.35, ALogP 3.86, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=C1c2ncccc2C(=O)c2[nH]c(-c3ccncc3)nc21
InChIKey: HRDPSNOPPGOUBU-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 = 233.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 276.25, ALogP 1.64, HBA 5, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: PWXAIRIXMQTTSE-DCFHFQCYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132S mutant in human HCCC-9810 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 597, ALogP 4.71, HBA 6, HBD 1, PSA 119.29, QED 0.4
Compound (SMILES): N#Cc1cnc(NCc2ccc(Cl)cc2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: PHAWNBRJDRKNIE-AGTFTFTASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.96, ALogP 4.18, HBA 6, HBD 3, PSA 99.65, QED 0.65
Compound (SMILES): C[C@@H]1COC[C@H]2COc3c(nc(N(C)c4ccn[nH]4)nc3C(C)(C)S(C)(=O)=O)N21
InChIKey: IRAFDUYEUVGWMA-NEPJUHHUSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 mins followed by substrate addition measured after 25 to 35 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.51, ALogP 1.23, HBA 9, HBD 1, PSA 113.54, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3ccc(F)cc3)cn2)c1
InChIKey: TYQVGBHPIVDCJP-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 297.29, ALogP 2.83, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: ZQNNFKSWYJUNCV-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 501.37, ALogP 3.65, HBA 8, HBD 0, PSA 89, QED 0.4
Compound (SMILES): COc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1OC
InChIKey: UJYIJGKQANOOCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 409.48, ALogP 5.17, HBA 5, HBD 1, PSA 77.88, QED 0.61
Compound (SMILES): O=C(CCCCCCn1[se]c2ccccc2c1=O)NO
InChIKey: SHTRIUKBACHBBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 341.27
Compound (SMILES): Cc1ccc(CN2C(=O)C(=NNC(=O)c3ccc(S(N)(=O)=O)cc3)c3ccccc32)cc1
InChIKey: ZJDMHDUDIVULMB-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 = 822.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.5, ALogP 2.32, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIKey: RWOGWGFZPPSAHY-DAFNUICNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by Lineweaver-Burk plot analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.41, ALogP 5.39, HBA 5, HBD 1, PSA 77.45, QED 0.43
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCOc4ccccc43)cn2)c1
InChIKey: XZDINZFIWOOKIK-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 426.4, ALogP 4.32, HBA 6, HBD 1, PSA 81.51, QED 0.53
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1
InChIKey: CCMWVFHINAQHDU-GYHWCHFESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by Lineweaver-Burk plot analysis
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 437.55, ALogP 4.09, HBA 6, HBD 1, PSA 86.68, QED 0.51
Compound (SMILES): CC(C)CNc1nc(NC(C)(C)C#N)nc(-c2cc(O)ccc2F)n1
InChIKey: SXDPYZOSOGORMF-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 7.300000190734863)
Descriptors: MW 344.39, ALogP 3.17, HBA 7, HBD 3, PSA 106.75, QED 0.74
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2ncc(OC)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DBIBGPSRINRNHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 541.66, ALogP 4.67, HBA 9, HBD 2, PSA 96.78, QED 0.21
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1sccc1OCc1ccc(Cl)cc1Cl
InChIKey: KVMCBBWABOUSJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.29, ALogP 5.84, HBA 3, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2ccnc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: OKFOLQBIBWUZIG-PHDIDXHHSA-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.28, ALogP 4.07, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncccn4)c3)cc12
InChIKey: GKHHEDFKTKJPIM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 606.58, ALogP 6.09, HBA 7, HBD 3, PSA 122.04, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(O)(c4cccnc4)C(C)C)c3)cc2)CC1
InChIKey: RLRRAQZTOSMYSH-VOTSOKGWSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.05, ALogP 5.47, HBA 4, HBD 1, PSA 56.67, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C(F)F
InChIKey: BZAYZAJIZQCRHW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.53, ALogP 4.17, HBA 6, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCCc2ccc(F)cc2)CC1
InChIKey: UBNDBTRGSCEYOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5HT1A receptor expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.91, ALogP 6.19, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(C2CC(F)(F)C2)n1
InChIKey: BYMSTXDSLPHBAQ-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.42, ALogP 3.14, HBA 5, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCSCC2)cc1
InChIKey: RYPWKJPAOIVIDR-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 419.98, ALogP 5.87, HBA 4, HBD 0, PSA 20.54, QED 0.41
Compound (SMILES): COc1c(Cc2ccc3c(c2)SCCO3)cc([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)c2c1CCO2
InChIKey: ADOHIJAAUMSPIL-MJALHYBGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 186.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 478.54, ALogP 2.2, HBA 8, HBD 3, PSA 97.61, QED 0.6
Compound (SMILES): CNc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: YDZYKNJZCVIKPP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-gastrin17 from CCK-B receptor (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 498.59, ALogP 4.07, HBA 6, HBD 3, PSA 115.79, QED 0.47
Compound (SMILES): CCOC(=O)c1c(-c2cc(Br)ccc2F)[nH]c2c1cc(O)c1ccccc12
InChIKey: KBISZUDAMOJRBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.26, ALogP 5.77, HBA 3, HBD 2, PSA 62.32, QED 0.41
Compound (SMILES): Cc1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIKey: HJURXUIJKZTXJX-UDGGRRETSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using NEPC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 548.54, ALogP -1.34, HBA 12, HBD 8, PSA 198.76, QED 0.17
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@H](c3ccc(-c4cnccn4)c(Cl)c3Cl)C(F)(F)F)CC2)ncn1
InChIKey: JGWVRMLQMBMNJH-VPTMLEGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 670.57, ALogP 7.61, HBA 6, HBD 1, PSA 87.14, QED 0.23
Compound (SMILES): COc1cc2c(=O)n([C@@H](C(=O)N3CC(C#N)C3)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: KOGMMWPHFNPQDE-OAQYLSRUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 459.51, ALogP 3.23, HBA 7, HBD 1, PSA 113.24, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(F)c1
InChIKey: YCQBPNNPCHGIGW-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 282.27, ALogP 3.38, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CN(C)CC/C=C1\c2ccc(Cl)cc2COc2ccccc21
InChIKey: NQFNLIFFBBMLQZ-REZTVBANSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.83, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1
InChIKey: MBWGIVXATSPGAT-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 337.33, ALogP 3.17, HBA 5, HBD 1, PSA 77.24, QED 0.91
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1
InChIKey: SQQGEMKUZOCOLP-PIILDUFLSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 926.93
Compound (SMILES): CN(C)CCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: GRMUJVXRUPGPQV-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 274.32, ALogP 1.59, HBA 5, HBD 1, PSA 71.25, QED 0.87
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: YETZVIRAFFXQHK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 691.73, ALogP 7.52, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3cncc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: LRFCOIWENOAQEZ-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1
InChIKey: XVHORVZLLWNYMP-SSDOTTSWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.3, ALogP -0.96, HBA 6, HBD 3, PSA 127.23, QED 0.61
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O
InChIKey: JANBLZHPNGBWAO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Clc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cn1
InChIKey: RCRFEPWGACFMBX-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 323.75, ALogP 2.77, HBA 6, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C
InChIKey: OCKPOUUULMSWTA-IAKFTCIDSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 624.77, ALogP 5.91, HBA 9, HBD 1, PSA 125.43, QED 0.18
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: NODRFDKTDCPLDT-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 440.35, ALogP 4.83, HBA 6, HBD 2, PSA 75.62, QED 0.44
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](O)[C@@H](O)[C@@]4(n5cc/c(=N/OC)[nH]c5=O)C[C@@H]24)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: DBIYCJIMGXGFLN-SFOWLRDCSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 788.49, ALogP -3.21, HBA 19, HBD 9, PSA 348.5, QED 0.07
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(C)cc3)cc(=O)c2c1
InChIKey: ORSNNXRGLXTNEX-UKTHLTGXSA-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 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 448.52, ALogP 4.25, HBA 6, HBD 1, PSA 88.85, QED 0.39
Compound (SMILES): CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: YJVWULFOJTVYRQ-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.59, ALogP 7.64, HBA 4, HBD 3, PSA 73.05, QED 0.13
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(OC(F)(F)F)c1
InChIKey: TZWCJEQQTGCAPE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.21, ALogP 2.87, HBA 3, HBD 2, PSA 63.93, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc(OC)c1OC
InChIKey: QFXARAACOLICAC-NYYWCZLTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 mins
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 503.51, ALogP 4.3, HBA 8, HBD 1, PSA 109.39, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O
InChIKey: PDPYJYDVMZXUKQ-ZDEQEGDKSA-N
Target: Proteasome subunit beta type-2 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P25043
Assay: Inhibition of yeast 20S proteasome beta2 subunit using SUC-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 61560 nM (pChEMBL 4.210000038146973)
Descriptors: MW 356.42, ALogP 0.55, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2c(Br)cc(Br)cc21
InChIKey: MJJPBFGATHSBDQ-UHFFFAOYSA-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 transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.05, ALogP 4.62, HBA 3, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1
InChIKey: BXHWETDAWHZEQN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-labelled STK as substrate measured after 45 mins by HTRF method
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.82, ALogP 2.74, HBA 6, HBD 2, PSA 90.04, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(c4cccnc4)CC3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: OBOOZTGDULABDR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 636.13, ALogP 3.96, HBA 10, HBD 0, PSA 114.4, QED 0.28
Compound (SMILES): c1ccc(CNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)nc1
InChIKey: MREHETHYKPVGAA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.51, ALogP 4.99, HBA 3, HBD 2, PSA 43.95, QED 0.51
Compound (SMILES): CCn1c(=O)n(Cc2cc(C)no2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: MWUNZTNMRPOPOH-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.48, ALogP 1.36, HBA 8, HBD 1, PSA 116.2, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(NCC2COc3ccc(Cl)cc3O2)cc1F
InChIKey: QOBCVDFRFSGSQI-UHFFFAOYSA-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 = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.79, ALogP 3.75, HBA 4, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: OLOFWDXYPMUPTL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.37, ALogP 4.73, HBA 4, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: FYZHSQSMLKYSON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.38, ALogP 2.9, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): N#CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: NDKPKOACXIITRW-OVCLIPMQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 226.24, ALogP 1.53, HBA 3, HBD 2, PSA 81.04, QED 0.61
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4F)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: PTSGXBFQKPCRMW-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.58, ALogP 3.48, HBA 7, HBD 1, PSA 93.25, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)Nc2ccnc(Cl)c2)n1
InChIKey: APFPJIWYBJHIHN-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): Nc1nc2oc3ccc(C4CCS(=O)(=O)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: YLXHHSZCWBYDQH-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 388.4, ALogP 1.91, HBA 7, HBD 2, PSA 140.56, QED 0.63
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: GJVIERLLMILFBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.6, ALogP 3.1, HBA 7, HBD 2, PSA 118.85, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CCNC(=O)c1ccc(C(=O)O)c(C2c3ccc(O)cc3OC3=CC(=O)C=CC32)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: NRUDKWCWETWQQK-KURBARKFSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Binding affinity to recombinant human HSF1 monomer expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 2318.42
Compound (SMILES): Fc1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: FKGKEHLIRCJEPY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.49, ALogP 4.96, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CCc4ccccc43)cc2)cc1
InChIKey: GXNJWSJMKRTTPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.63, ALogP 4.53, HBA 4, HBD 1, PSA 83.55, QED 0.53
Compound (SMILES): Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: XKBVEHVQDYRJCW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.65, ALogP 4.86, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccncc3)cc2)cc1
InChIKey: HYODHXOVVYJCLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.58, ALogP 3.97, HBA 5, HBD 2, PSA 105.23, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccc(C(N)=O)cc4)c3)coc2c1
InChIKey: GUXCHPGOCLSSAO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 4.16, HBA 7, HBD 1, PSA 110.22, QED 0.42
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIKey: OUIDNXRNIUBSAA-OPEKNORGSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.87, ALogP 6.25, HBA 3, HBD 2, PSA 49.56, QED 0.29
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCC#N)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: AAOBRKYSVOYCDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.96, ALogP 5.94, HBA 8, HBD 1, PSA 105.45, QED 0.3
Compound (SMILES): O=c1cc(Cc2ccc(OC(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1
InChIKey: GJJMYDAKDWBXNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 509.92, ALogP 6.51, HBA 4, HBD 1, PSA 59.91, QED 0.28
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C=C[C@@](C)(O)C[C@@H]21
InChIKey: PGZISGZFEFJPOZ-WHSLLNHNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)OC(=O)C2CC2)no1
InChIKey: LCFFEBYXARNBNL-ROQCDXFCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 539.56, ALogP 1.71, HBA 8, HBD 3, PSA 163.42, QED 0.36
Compound (SMILES): CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: LSXHQQBCFABOJC-BJMVGYQFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA binding activity incubated for 10 mins followed by Cy5-labeled double-strand DNA probe addition by microscale thermophoresis assay
Measurement: Ki = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.23, ALogP 5.16, HBA 3, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): Nc1oc2c(-c3ccc(F)cc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BIIAFYSYDDAKLC-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 371.77, ALogP 5.75, HBA 4, HBD 2, PSA 64.08, QED 0.48
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)OC[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: WRGMBKWSZGVFLV-MJZZTYLPSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 946.07, ALogP -1.04, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): COc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: TYTZFKRSGVNIDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 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 = 255.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.36, ALogP 1.69, HBA 5, HBD 4, PSA 130.75, QED 0.63
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2CCOc4ccc(C(F)(F)F)cc42)C3=O)cn1
InChIKey: HKMOYZZSTRLKOV-UHFFFAOYSA-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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 458.44, ALogP 3.38, HBA 6, HBD 0, PSA 69.36, QED 0.6
Compound (SMILES): O=C(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: MCTKZVHBDQBBTE-OWOJBTEDSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.98, ALogP 4.81, HBA 4, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): CCC(O)CCCCCCCCC(=O)O
InChIKey: GBMPJGRZJKHERD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): COc1cc2c(=O)n(CCCN(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NWCQHSKXXCBBMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 129.75 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.45, ALogP 3, HBA 6, HBD 1, PSA 72.38, QED 0.52
Compound (SMILES): CNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: KVGRMJYOMLPHCE-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 314.45, ALogP 3.15, HBA 2, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): Cc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: QOHRGQBEYZJJMK-RMIBSVFLSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Non-competitive inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated with substrate for 15 mins and measured every min for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.43, ALogP -1.82, HBA 10, HBD 6, PSA 187.26, QED 0.27
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3c(F)cccc32)n1
InChIKey: NUCHQQXHJFFAGP-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.51, ALogP 1.8, HBA 9, HBD 1, PSA 116.23, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: BJPLOQHFOHIRRH-LFVJCYFKSA-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 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.52, ALogP 2.34, HBA 7, HBD 2, PSA 121.24, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: IOGVSTUWIYEBFB-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 = 872.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.25, ALogP 1.18, HBA 5, HBD 3, PSA 130.72, QED 0.64