lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(O)(CN(c1ccccc1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: RTAQWIDDGDBQTL-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 7876 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.5, ALogP 4.29, HBA 4, HBD 1, PSA 62.54, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)cc1
InChIKey: FXVGWDOEJVAEDD-UVTDQMKNSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 315.35, ALogP 2.21, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VIDYBWQATDXOHH-BDTNDASRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 512.61, ALogP 0.44, HBA 6, HBD 8, PSA 203.65, QED 0.11
Compound (SMILES): COc1ccc(-c2ccc(OCC(=O)NCCCN3CCCCC3)cc2)cc1
InChIKey: ZRDFCDGVKGMYOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.5, ALogP 3.73, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: SZDFDEOPRKEQBC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 54280 nM (pChEMBL 4.260000228881836)
Descriptors: MW 441.53, ALogP 2.55, HBA 8, HBD 1, PSA 100.15, QED 0.61
Compound (SMILES): FC1(F)CC(CNc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: OWAVUCAENWNGFB-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 505.37, ALogP 5.57, HBA 7, HBD 2, PSA 88.51, QED 0.42
Compound (SMILES): O=S1(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)CCCC1(F)F
InChIKey: NJLWZWJRYGEZPN-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.44, ALogP 3.17, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: KHYGOCNVEFGUCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.75, ALogP 4.1, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: YVJWIKSYYQKLFE-ONEGZZNKSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.02, ALogP 4.15, HBA 6, HBD 1, PSA 79.7, QED 0.37
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: DLQHBQVMDBQBMU-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 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 669.73, ALogP 7.32, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(-c3ccc(C#N)cc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: AJWRMQNOMTURBI-CYBMUJFWSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 530.44, ALogP 5.99, HBA 8, HBD 2, PSA 112.3, QED 0.29
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: ZFBBKOBKYNRTOS-YHBQERECSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 462.64, ALogP 4.95, HBA 7, HBD 4, PSA 87.03, QED 0.35
Compound (SMILES): Cc1cc(-c2nc(C)cc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: GXCFTAUODPWTNA-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 382.83, ALogP 5.62, HBA 5, HBD 2, PSA 76.97, QED 0.48
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NC(=O)c2c(F)cccc2F)n(C)c(=O)c(=O)n3C)cc1
InChIKey: PHFUJIHLMLFNTN-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.43, ALogP 3.57, HBA 7, HBD 1, PSA 91.56, QED 0.45
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](SC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: XJCJPNYCJVFSFG-FQYPWIRXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 930.25, ALogP 6.9, HBA 13, HBD 3, PSA 186.2, QED 0.14
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-n3ccnc3)cn2)cc1
InChIKey: VXVCTUNAMOQBTP-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 265.27, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: FCICSYWLKUXKAR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 609.82, ALogP 3.64, HBA 10, HBD 1, PSA 106.63, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: JWGNHMIXIYYMOO-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 4064.54
Compound (SMILES): CC(C)/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: NMKXKESSEHUBLH-FBMGVBCBSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 289.31, ALogP 3.74, HBA 4, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): CC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(C(C)C)c1
InChIKey: NDJPCANSHGSRGD-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 521.78, ALogP 6.28, HBA 5, HBD 2, PSA 64.26, QED 0.31
Compound (SMILES): CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)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: RLKUPXXZCAAQNH-YPVOOVPXSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 856.83
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=S)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: MZDHADNFNLQINL-JCEMFXAJSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 737.85, ALogP 2.08, HBA 12, HBD 3, PSA 196.1, QED 0.14
Compound (SMILES): C[C@@H](Nc1cc(NC2CCC(F)(F)CC2)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: KKGDMBANXIMCDA-SNVBAGLBSA-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 435.83, ALogP 5.54, HBA 5, HBD 2, PSA 62.73, QED 0.48
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CC#N)c2c1
InChIKey: FCFDJQKAPLIDTQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged DYRK1A (unknown origin) expressed in Escherichia coli DH5alpha using RRRFRPASPLRGPPK as substrate after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 251.29, ALogP 3.03, HBA 4, HBD 0, PSA 50.84, QED 0.7
Compound (SMILES): CC(Cc1ccccc1)n1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: IHONAIAVRWABIE-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 330.4, ALogP 3.53, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): Cc1cc(=O)c(O)c(Cc2ccc(Cl)cc2)o1
InChIKey: QUDFFHCLQQMKNL-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 250.68, ALogP 2.9, HBA 3, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIKey: PXQVFHJHXGIOIN-ZDUSSCGKSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.39, ALogP 1.34, HBA 6, HBD 3, PSA 113.24, QED 0.66
Compound (SMILES): c1ccc2c(Cn3cnc(-c4cc(-c5nn[nH]n5)ccn4)c3)cccc2c1
InChIKey: RWLJOLCFWMAJGE-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 353.39, ALogP 3.33, HBA 6, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): CC1(C)CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3CCOC(C)(C)C3)n2)CCO1
InChIKey: OZDKUPJSGSFDGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 8787 nM (pChEMBL 5.059999942779541)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): COCCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: GEYJHWRTAWSFMP-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.43, ALogP 0.18, HBA 7, HBD 1, PSA 99.4, QED 0.79
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCOC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: DOIYAGBAFZCYFH-KWKBSNTCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 591.66, ALogP 1.65, HBA 9, HBD 8, PSA 233.39, QED 0.04
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1
InChIKey: GKGGSHZZSIPMGA-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.52, ALogP 3.04, HBA 6, HBD 3, PSA 103.59, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: ASGPLFYUXPVXNJ-SJORKVTESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.43, ALogP 2.24, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCc3ccc(F)cc3)c2)c1
InChIKey: YALQAUZSXADMLL-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 453.86, ALogP 4.92, HBA 6, HBD 1, PSA 86.47, QED 0.41
Compound (SMILES): O=C(CCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: IMIYBLLQQOUBRO-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 = 128.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.6, ALogP 3.92, HBA 6, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: CBEQLIANJWSQSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 545.69, ALogP 4.73, HBA 8, HBD 4, PSA 122.72, QED 0.15
Compound (SMILES): CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12
InChIKey: RYYNGWLOYLRZLK-RBUKOAKNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 2532 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.49, ALogP 4.06, HBA 6, HBD 3, PSA 99.25, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: RURUHDYEMBKXIP-DVIQCWQXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 4036.49
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)[se]2)cc1
InChIKey: WNRBMAJMWVNBLB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.52
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2ncccc2C)cc1
InChIKey: VVJNFXDZYPVECV-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 320.39, ALogP 4.35, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3c(c2)OCO3)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)C1
InChIKey: WEIMTPANZVJKSW-WTDSWWLTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 543.57, ALogP 4.56, HBA 8, HBD 1, PSA 95.92, QED 0.34
Compound (SMILES): COc1cc(C)c(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: MWRKTLNQFYRZJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.5, ALogP 2.89, HBA 8, HBD 1, PSA 116.07, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCC3CCCCC3)cn2)c1
InChIKey: JJIYEQBZHWJIEX-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 299.37, ALogP 3.61, HBA 4, HBD 1, PSA 68.01, QED 0.92
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ACMFQXYLQRDOAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 494.57, ALogP 6, HBA 4, HBD 1, PSA 87.57, QED 0.3
Compound (SMILES): CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O
InChIKey: PAOJOHTYHBWEAR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 485.59, ALogP 3.03, HBA 9, HBD 2, PSA 120.38, QED 0.36
Compound (SMILES): Cc1nc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)c[nH]1
InChIKey: LRORKNAAPJYJSX-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 371.34, ALogP 2.99, HBA 6, HBD 3, PSA 91.41, QED 0.7
Compound (SMILES): CCOC(=O)Nc1oc2cnccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: NDVFMFCPXUMVGD-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 421.81, ALogP 5.48, HBA 6, HBD 1, PSA 93.9, QED 0.59
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: OSZALSHPRPKVHY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 311.3, ALogP 3.36, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: ISWKZLNQHKLCND-DWACAAAGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 596.01, ALogP 5.32, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(C(C)C)nc3ccccc23)n[nH]1
InChIKey: XKXBEQSWBVNSHO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 267.34, ALogP 3.53, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](NCC(N)=O)[C@@H](C3)C2
InChIKey: TYDLWCXBRWODHT-IBUWWUCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by firefly luciferase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 529.57, ALogP 3.54, HBA 8, HBD 4, PSA 137.98, QED 0.37
Compound (SMILES): CC(=O)N(CC1CCCCC1)CC1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ZOZGUPWLIHMKRE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 411.42, ALogP 5.63, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)C(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: RNHDGJROFDMRJA-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 345.41, ALogP 3.37, HBA 6, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: MTJLKSCTJBVREN-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 411.82, ALogP 5.4, HBA 6, HBD 2, PSA 90.38, QED 0.44
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: PRWMNQIHPLDTAJ-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 425.85, ALogP 6.6, HBA 5, HBD 2, PSA 76.39, QED 0.38
Compound (SMILES): N#Cc1cccc(Nc2c(N)oc3cnccc23)c1F
InChIKey: AAAVBQJEGAGMOW-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 268.25, ALogP 3.16, HBA 5, HBD 2, PSA 87.87, QED 0.74
Compound (SMILES): O=C(COc1ccc(I)cc1)NCCCN1CCCCC1
InChIKey: DOMQEJAUBXIDNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 402.28, ALogP 2.66, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)Nc4ccccc4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: FGTAAUJCJVZXFZ-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 6.699999809265137)
Descriptors: MW 473.9, ALogP 6.26, HBA 6, HBD 3, PSA 106.07, QED 0.28
Compound (SMILES): CN(C)CCCOc1cccc(/C=C2\COc3ccccc3C2=O)c1
InChIKey: DKAZPBKVFIJMAG-GHRIWEEISA-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 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.42, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(-c4ccccc4C#N)cn23)CC1
InChIKey: QDCXPHAPNQUAFJ-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 4.25, HBA 6, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): O=C(c1ccccc1Cl)c1scnc1-c1cc(Br)cc(C(F)(F)F)c1
InChIKey: YCNNTLXYIAKFTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.68, ALogP 6.48, HBA 3, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CNC(N)=S)CC3
InChIKey: HWMXBPNNULQCOI-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 286.4, ALogP 2.71, HBA 2, HBD 2, PSA 47.28, QED 0.85
Compound (SMILES): CCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: HDVFVFWGTRXVSQ-ZZEHVWSGSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 360.36, ALogP -2.14, HBA 7, HBD 6, PSA 165.42, QED 0.29
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3C4CCC3COC4)cc(N3C4CCC3COC4)n2)cn1
InChIKey: HYTUTRSAZQVNSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 5668 nM (pChEMBL 5.25)
Descriptors: MW 462.48, ALogP 2.87, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): CC(C)N1CCN(C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: JVADGHYZFRBZTA-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.58, ALogP 4.97, HBA 3, HBD 1, PSA 25.51, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCc3ccccc3Cl)cn2)c1
InChIKey: HXFAEJNSXYWOET-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 356.81, ALogP 3.09, HBA 5, HBD 2, PSA 80.04, QED 0.64
Compound (SMILES): Fc1c(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cccc1OC(F)(F)F
InChIKey: NZTCCZUHIHSENS-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.33, ALogP 3.82, HBA 6, HBD 1, PSA 81.51, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: KJAYIIDDERYGBC-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 537.06, ALogP 6.29, HBA 5, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4cccc(F)c4)CC3)n2c1
InChIKey: RUUPYAJGKUONHI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GluT1 in human A549 cells cultured in presence of 5 mM glucose assessed as inhibition of lactate secretion incubated for 4 hrs
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 550.04, ALogP 6.29, HBA 5, HBD 0, PSA 64.64, QED 0.26
Compound (SMILES): Cc1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)c[nH]1
InChIKey: OMGWTZOTCFNMGJ-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 427.45, ALogP 4.55, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): O=c1cc(Sc2ccc(Cl)cc2)[nH]c(=O)n1O
InChIKey: KQVCAKJYDIYLPP-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 270.7, ALogP 1.58, HBA 5, HBD 2, PSA 75.09, QED 0.64
Compound (SMILES): N#Cc1cc(Nc2cc(NC3CC3)c3ncc(C(N)=O)n3n2)cc(C(F)(F)F)c1
InChIKey: LZDFDVIPCRRLMW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.35, ALogP 3.04, HBA 7, HBD 3, PSA 121.13, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc1C
InChIKey: YSKBXECDMKZLHT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/FLAG tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.5, ALogP 2.98, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CCCC1
InChIKey: GUMBCVCIBFFMBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 371.49, ALogP 2.77, HBA 6, HBD 2, PSA 87.97, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCc4ccccc43)cn2)c1
InChIKey: XSSUXYYELFOOBB-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 348.41, ALogP 3.1, HBA 5, HBD 1, PSA 71.25, QED 0.77
Compound (SMILES): N#Cc1cc(F)cc(C(=O)N2CCN([C@@H](C(=O)NCC(F)(F)C3CC3)c3ccccc3)CC2)c1
InChIKey: FTWNOJFZUPAFDT-JOCHJYFZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.5, ALogP 3.36, HBA 4, HBD 1, PSA 76.44, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N
InChIKey: OMZHRCPRWLIZMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.58, ALogP 4.38, HBA 6, HBD 1, PSA 100.25, QED 0.59
Compound (SMILES): O=c1[nH]c(Sc2ccc(Br)cc2)c(Br)c(=O)n1O
InChIKey: WKAXGVGMKNUCHR-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.04, ALogP 2.45, HBA 5, HBD 2, PSA 75.09, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: UKARRLOFZJBZKF-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 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 399.45, ALogP 3.57, HBA 7, HBD 1, PSA 102.16, QED 0.72
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YPWOEZQECSJPBJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to TEV cleavage site-fused-His-tagged BRD4(BD1) (unknown origin) by isothermal-titration calorimetry
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.52, ALogP 1.74, HBA 7, HBD 2, PSA 118.85, QED 0.44
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc2c(c1)OCO2
InChIKey: PMUSNYGCVKYOFQ-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 284.34, ALogP 3.96, HBA 5, HBD 2, PSA 56.51, QED 0.75
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)c1
InChIKey: RNRVTSXHRJZLKK-NTUHNPAUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 447.49, ALogP 4.63, HBA 6, HBD 1, PSA 83.09, QED 0.36
Compound (SMILES): C[C@@H](Nc1nc(NC(=O)c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: IQRLKQDCDTZTJN-GFCCVEGCSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 428.42, ALogP 4.42, HBA 6, HBD 2, PSA 92.69, QED 0.6
Compound (SMILES): CN(CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: QVELNLCJWCLPHZ-PTGBLXJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine 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 = 19290 nM (pChEMBL 4.710000038146973)
Descriptors: MW 413.52, ALogP 5.25, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: GULUZCYKKDJDGN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.57, ALogP 5.23, HBA 7, HBD 1, PSA 69.54, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(F)c2)c1
InChIKey: GMWKOCOYZWNSIJ-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 331.28, ALogP 2.82, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): BrCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MGIUTTSLVXRBDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 417.44, ALogP 7.04, HBA 2, HBD 1, PSA 24.92, QED 0.31
Compound (SMILES): COc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: TYNFNPLIMGKVAL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 2.11, HBA 5, HBD 4, PSA 94.58, QED 0.52
Compound (SMILES): COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(O)cc3CC[C@@H]12
InChIKey: YIWVPLFQLSSHNE-LZQZEXGQSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 332.4, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): C[Si](C)(C)c1onc(-c2ccccc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UQOOVYWORJNUMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.53